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CHEMBRIDGE-ZINC02848071

 MMsINC code: MMs00726429
Type: Neutral
Formula: C20H17N5OS2
SMILES:   s1cc(nc1NC(=O)CSc1ncn(n1)-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C20H17N5OS2/c1-14-7-9-15(10-8-14)17-11-27-20(22-17)23-18(26)12-28-19-21-13-25(24-19)16-5-3-2-4-6-16/h2-11,13H,12H2,1H3,(H,22,23,26)

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Potential Energy
Epot(MMFF94)=82.4073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.522 g/mol  logS: -7.66129  SlogP: 4.43002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0014541  Sterimol/B1: 2.37837  Sterimol/B2: 2.51226  Sterimol/B3: 2.82363
  Sterimol/B4: 5.97025  Sterimol/L: 25.0284 
 
 Surface and Volume Properties
  Accessible surface: 700.711  Positive charged surface: 368.08  Negative charged surface: 332.631  Volume: 371.75
  Hydrophobic surface: 561.195  Hydrophilic surface: 139.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.