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ENAMINE-ZINC03279688

 MMsINC code: MMs01347261
Type: Neutral
Formula: C30H25N3O6S
SMILES:   S1\C(=C\c2ccc(OC)cc2)\C(=O)N(CCNC(=O)C(N2C(=O)c3c(cccc3)C2=O
)Cc2ccccc2)C1=O
InChI:   InChI=1/C30H25N3O6S/c1-39-21-13-11-20(12-14-21)18-25-29(37)32(30(38)40-25)16-15-31-26(34)24(17-19-7-3-2-4-8-19)33-27(35)22-9-5-6-10-23(22)28(33)36/h2-14,18,24H,15-17H2,1H3,(H,31,34)/b25-18+/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 555.611 g/mol  logS: -7.38118  SlogP: 3.75517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152181  Sterimol/B1: 2.34813  Sterimol/B2: 4.02796  Sterimol/B3: 6.82202
  Sterimol/B4: 10.501  Sterimol/L: 19.4207 
 
 Surface and Volume Properties
  Accessible surface: 852.621  Positive charged surface: 475.682  Negative charged surface: 376.939  Volume: 501.125
  Hydrophobic surface: 649.77  Hydrophilic surface: 202.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.