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ENAMINE-ZINC03477685

 MMsINC code: MMs01464300
Type: Neutral
Formula: C24H25N3O6S
SMILES:   S1(=O)(=O)CC(N(Cc2ccccc2)C(=O)CN2C(=O)C3(NC2=O)CCOc2c3cccc2)
CC1
InChI:   InChI=1/C24H25N3O6S/c28-21(26(14-17-6-2-1-3-7-17)18-10-13-34(31,32)16-18)15-27-22(29)24(25-23(27)30)11-12-33-20-9-5-4-8-19(20)24/h1-9,18H,10-16H2,(H,25,30)/t18-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.545 g/mol  logS: -4.49964  SlogP: 2.01  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11991  Sterimol/B1: 2.34093  Sterimol/B2: 3.37182  Sterimol/B3: 5.40832
  Sterimol/B4: 10.0324  Sterimol/L: 16.0013 
 
 Surface and Volume Properties
  Accessible surface: 690.979  Positive charged surface: 392.818  Negative charged surface: 298.16  Volume: 421.375
  Hydrophobic surface: 502.62  Hydrophilic surface: 188.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.