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ASINEX-ZINC01361181

 MMsINC code: MMs00246413
Type: Neutral
Formula: C21H24N4O2S
SMILES:   S(CC(=O)NC1CCCC1)c1nnc(n1Cc1ccccc1)-c1ccoc1C
InChI:   InChI=1/C21H24N4O2S/c1-15-18(11-12-27-15)20-23-24-21(25(20)13-16-7-3-2-4-8-16)28-14-19(26)22-17-9-5-6-10-17/h2-4,7-8,11-12,17H,5-6,9-10,13-14H2,1H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=65.5592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -6.99462  SlogP: 4.31212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069688  Sterimol/B1: 2.00973  Sterimol/B2: 2.18109  Sterimol/B3: 6.18353
  Sterimol/B4: 8.52084  Sterimol/L: 18.9345 
 
 Surface and Volume Properties
  Accessible surface: 683.309  Positive charged surface: 411.717  Negative charged surface: 271.591  Volume: 383.375
  Hydrophobic surface: 565.468  Hydrophilic surface: 117.841
 
 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.