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IBS-ZINC02277460

 MMsINC code: MMs01822154
Type: Neutral
Formula: C16H13N5O2S2
SMILES:   s1c2c(nc1SCc1nc3n(c1)C(=CC(=N3)C)C)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C16H13N5O2S2/c1-9-5-10(2)20-7-11(18-15(20)17-9)8-24-16-19-13-6-12(21(22)23)3-4-14(13)25-16/h3-7H,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.445 g/mol  logS: -6.69472  SlogP: 4.9265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349697  Sterimol/B1: 2.47043  Sterimol/B2: 3.93568  Sterimol/B3: 4.31824
  Sterimol/B4: 6.46504  Sterimol/L: 20.5548 
 
 Surface and Volume Properties
  Accessible surface: 610.168  Positive charged surface: 287.747  Negative charged surface: 322.421  Volume: 315
  Hydrophobic surface: 383.008  Hydrophilic surface: 227.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.