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CHEMSTAR-ZINC03152776

 MMsINC code: MMs01084452
Type: Neutral
Formula: C13H7N3O4S2
SMILES:   s1c2c(nc1Sc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)cccc2
InChI:   InChI=1/C13H7N3O4S2/c17-15(18)8-5-9(16(19)20)7-10(6-8)21-13-14-11-3-1-2-4-12(11)22-13/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.348 g/mol  logS: -7.09745  SlogP: 4.2639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117539  Sterimol/B1: 3.91996  Sterimol/B2: 4.81528  Sterimol/B3: 5.27202
  Sterimol/B4: 5.3786  Sterimol/L: 14.6746 
 
 Surface and Volume Properties
  Accessible surface: 507.134  Positive charged surface: 170.954  Negative charged surface: 336.181  Volume: 260.125
  Hydrophobic surface: 312.604  Hydrophilic surface: 194.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.