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ASINEX-ZINC01377331

 MMsINC code: MMs00251358
Type: Neutral
Formula: C19H20N4OS3
SMILES:   s1ccnc1NC(=O)CSc1nc(nc2sc3CC(CCc3c12)C)C1CC1
InChI:   InChI=1/C19H20N4OS3/c1-10-2-5-12-13(8-10)27-18-15(12)17(22-16(23-18)11-3-4-11)26-9-14(24)21-19-20-6-7-25-19/h6-7,10-11H,2-5,8-9H2,1H3,(H,20,21,24)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=74.6314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.594 g/mol  logS: -7.25095  SlogP: 4.88074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234451  Sterimol/B1: 2.99869  Sterimol/B2: 3.17185  Sterimol/B3: 3.82332
  Sterimol/B4: 10.2351  Sterimol/L: 18.092 
 
 Surface and Volume Properties
  Accessible surface: 660.381  Positive charged surface: 401.729  Negative charged surface: 253.237  Volume: 372.5
  Hydrophobic surface: 468.111  Hydrophilic surface: 192.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.