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PUBCHEM-ZINC00924441

 MMsINC code: MMs02743225
Type: Neutral
Formula: C18H13FN6OS2
SMILES:   s1ccnc1NC(=O)CSc1nnc(n1-c1ccc(F)cc1)-c1ccncc1
InChI:   InChI=1/C18H13FN6OS2/c19-13-1-3-14(4-2-13)25-16(12-5-7-20-8-6-12)23-24-18(25)28-11-15(26)22-17-21-9-10-27-17/h1-10H,11H2,(H,21,22,26)

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Potential Energy
Epot(MMFF94)=105.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.473 g/mol  logS: -6.51469  SlogP: 3.6557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246494  Sterimol/B1: 2.34948  Sterimol/B2: 4.5002  Sterimol/B3: 4.57492
  Sterimol/B4: 7.05277  Sterimol/L: 19.2941 
 
 Surface and Volume Properties
  Accessible surface: 637.575  Positive charged surface: 366.922  Negative charged surface: 270.652  Volume: 348.375
  Hydrophobic surface: 478.71  Hydrophilic surface: 158.865
 
 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.