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ENAMINE-ZINC05021218

 MMsINC code: MMs01576849
Type: Neutral
Formula: C20H18N4O3S
SMILES:   S(CC(=O)Nc1ccccc1C(=O)NC1CC1)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C20H18N4O3S/c25-17(12-28-20-24-23-19(27-20)13-6-2-1-3-7-13)22-16-9-5-4-8-15(16)18(26)21-14-10-11-14/h1-9,14H,10-12H2,(H,21,26)(H,22,25)

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Potential Energy
Epot(MMFF94)=94.6878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.455 g/mol  logS: -7.66999  SlogP: 3.3596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107165  Sterimol/B1: 2.82177  Sterimol/B2: 2.89396  Sterimol/B3: 4.90321
  Sterimol/B4: 7.12919  Sterimol/L: 20.9628 
 
 Surface and Volume Properties
  Accessible surface: 695.255  Positive charged surface: 377.385  Negative charged surface: 317.87  Volume: 361.75
  Hydrophobic surface: 476.829  Hydrophilic surface: 218.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.