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ASINEX-ZINC00929835

 MMsINC code: MMs00224248
Type: Neutral
Formula: C20H20N6OS2
SMILES:   s1cc(nc1NC(=O)CSc1ncnc2n(ncc12)-c1ccccc1)C(C)(C)C
InChI:   InChI=1/C20H20N6OS2/c1-20(2,3)15-10-29-19(24-15)25-16(27)11-28-18-14-9-23-26(17(14)21-12-22-18)13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H,24,25,27)

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Potential Energy
Epot(MMFF94)=100.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.553 g/mol  logS: -6.77199  SlogP: 4.3003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130593  Sterimol/B1: 2.28526  Sterimol/B2: 4.28681  Sterimol/B3: 4.56422
  Sterimol/B4: 4.92735  Sterimol/L: 23.4063 
 
 Surface and Volume Properties
  Accessible surface: 702.782  Positive charged surface: 432.351  Negative charged surface: 265.835  Volume: 384.125
  Hydrophobic surface: 491.012  Hydrophilic surface: 211.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.