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OTAVA-ZINC04746632

 MMsINC code: MMs02585628
Type: Neutral
Formula: C17H14N6O3S
SMILES:   s1c(C(=O)Nc2cc([N+](=O)[O-])ccc2)c(nc1N\N=C\c1cccnc1)C
InChI:   InChI=1/C17H14N6O3S/c1-11-15(16(24)21-13-5-2-6-14(8-13)23(25)26)27-17(20-11)22-19-10-12-4-3-7-18-9-12/h2-10H,1H3,(H,20,22)(H,21,24)/b19-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.404 g/mol  logS: -4.44667  SlogP: 3.45302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158694  Sterimol/B1: 2.34477  Sterimol/B2: 2.54263  Sterimol/B3: 4.00746
  Sterimol/B4: 9.03146  Sterimol/L: 20.3924 
 
 Surface and Volume Properties
  Accessible surface: 636.244  Positive charged surface: 356.771  Negative charged surface: 279.473  Volume: 331
  Hydrophobic surface: 433.23  Hydrophilic surface: 203.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.