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ENAMINE-ZINC03336968

 MMsINC code: MMs01380492
Type: Neutral
Formula: C30H28N4O4S
SMILES:   S(\C=C/1\NC(=O)NC(C\1C(OCC)=O)c1ccccc1)C1=Nc2c(cccc2)C(=O)N1
Cc1ccc(cc1)C
InChI:   InChI=1/C30H28N4O4S/c1-3-38-28(36)25-24(31-29(37)33-26(25)21-9-5-4-6-10-21)18-39-30-32-23-12-8-7-11-22(23)27(35)34(30)17-20-15-13-19(2)14-16-20/h4-16,18,25-26H,3,17H2,1-2H3,(H2,31,33,37)/b24-18+/t25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.644 g/mol  logS: -8.13563  SlogP: 5.80842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127605  Sterimol/B1: 2.7949  Sterimol/B2: 4.6629  Sterimol/B3: 6.7085
  Sterimol/B4: 9.47916  Sterimol/L: 18.2966 
 
 Surface and Volume Properties
  Accessible surface: 805.29  Positive charged surface: 465.111  Negative charged surface: 340.179  Volume: 502.75
  Hydrophobic surface: 622.16  Hydrophilic surface: 183.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.