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IFLAB-ZINC04346931

 MMsINC code: MMs02045581
Type: Neutral
Formula: C16H13N7OS2
SMILES:   s1cc(nc1NC(=O)CSC1=Nn2c(nnc2-c2cccnc2)C=C1)C
InChI:   InChI=1/C16H13N7OS2/c1-10-8-26-16(18-10)19-13(24)9-25-14-5-4-12-20-21-15(23(12)22-14)11-3-2-6-17-7-11/h2-8H,9H2,1H3,(H,18,19,24)

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Potential Energy
Epot(MMFF94)=79.9915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.46 g/mol  logS: -5.13202  SlogP: 2.66532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00549735  Sterimol/B1: 2.35798  Sterimol/B2: 2.5143  Sterimol/B3: 5.02837
  Sterimol/B4: 7.57875  Sterimol/L: 17.376 
 
 Surface and Volume Properties
  Accessible surface: 616.691  Positive charged surface: 337.845  Negative charged surface: 278.846  Volume: 327.125
  Hydrophobic surface: 437.968  Hydrophilic surface: 178.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.