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ASINEX-ZINC00933988

 MMsINC code: MMs00226149
Type: Neutral
Formula: C15H12N6O3S
SMILES:   S(CC(=O)Nc1cc([N+](=O)[O-])ccc1)c1nncn1-c1ncccc1
InChI:   InChI=1/C15H12N6O3S/c22-14(18-11-4-3-5-12(8-11)21(23)24)9-25-15-19-17-10-20(15)13-6-1-2-7-16-13/h1-8,10H,9H2,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.366 g/mol  logS: -5.16417  SlogP: 2.3013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144889  Sterimol/B1: 2.89571  Sterimol/B2: 3.22815  Sterimol/B3: 3.60135
  Sterimol/B4: 6.3988  Sterimol/L: 19.2322 
 
 Surface and Volume Properties
  Accessible surface: 585.312  Positive charged surface: 308.234  Negative charged surface: 277.078  Volume: 302
  Hydrophobic surface: 374.985  Hydrophilic surface: 210.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.