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ENAMINE-ZINC03536107

 MMsINC code: MMs01496199
Type: Neutral
Formula: C21H26N4O2S
SMILES:   S(CC(=O)NC(CC)CC)c1nnc(n1Cc1ccccc1)-c1ccoc1C
InChI:   InChI=1/C21H26N4O2S/c1-4-17(5-2)22-19(26)14-28-21-24-23-20(18-11-12-27-15(18)3)25(21)13-16-9-7-6-8-10-16/h6-12,17H,4-5,13-14H2,1-3H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=84.0791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.531 g/mol  logS: -7.09666  SlogP: 4.55812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475661  Sterimol/B1: 3.16291  Sterimol/B2: 4.36223  Sterimol/B3: 4.47402
  Sterimol/B4: 8.2687  Sterimol/L: 18.1438 
 
 Surface and Volume Properties
  Accessible surface: 689.325  Positive charged surface: 413.668  Negative charged surface: 275.657  Volume: 389.5
  Hydrophobic surface: 545.98  Hydrophilic surface: 143.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.