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ENAMINE-ZINC03324457

 MMsINC code: MMs01372192
Type: Neutral
Formula: C27H31N3O4S
SMILES:   S(=O)(=O)(N(C(=O)c1cc(N(C)C)ccc1)CC(=O)Nc1ccc(cc1)C(C)C)c1cc
c(cc1)C
InChI:   InChI=1/C27H31N3O4S/c1-19(2)21-11-13-23(14-12-21)28-26(31)18-30(35(33,34)25-15-9-20(3)10-16-25)27(32)22-7-6-8-24(17-22)29(4)5/h6-17,19H,18H2,1-5H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.628 g/mol  logS: -7.37409  SlogP: 4.65422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652319  Sterimol/B1: 2.43956  Sterimol/B2: 3.27086  Sterimol/B3: 5.20819
  Sterimol/B4: 12.6487  Sterimol/L: 19.592 
 
 Surface and Volume Properties
  Accessible surface: 804.294  Positive charged surface: 505.561  Negative charged surface: 298.733  Volume: 472.375
  Hydrophobic surface: 665.035  Hydrophilic surface: 139.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.