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ENAMINE-ZINC05794415

 MMsINC code: MMs01639504
Type: Neutral
Formula: C21H22N4O3S
SMILES:   S(C(C(=O)Nc1ccc(NC(=O)C)cc1)C)c1oc(nn1)-c1cc(cc(c1)C)C
InChI:   InChI=1/C21H22N4O3S/c1-12-9-13(2)11-16(10-12)20-24-25-21(28-20)29-14(3)19(27)23-18-7-5-17(6-8-18)22-15(4)26/h5-11,14H,1-4H3,(H,22,26)(H,23,27)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=102.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -8.45598  SlogP: 4.43114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109467  Sterimol/B1: 2.17718  Sterimol/B2: 3.23985  Sterimol/B3: 3.75265
  Sterimol/B4: 7.50549  Sterimol/L: 23.5239 
 
 Surface and Volume Properties
  Accessible surface: 723.506  Positive charged surface: 410.95  Negative charged surface: 312.556  Volume: 382.625
  Hydrophobic surface: 524.083  Hydrophilic surface: 199.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.