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NCID-ZINC01575897

 MMsINC code: MMs02234548
Type: Neutral
Formula: C11H8N2O3S2
SMILES:   s1cccc1C1=[N+](ONC1C(=O)c1sccc1)[O-]
InChI:   InChI=1/C11H8N2O3S2/c14-11(8-4-2-6-18-8)9-10(13(15)16-12-9)7-3-1-5-17-7/h1-6,9,12H/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.328 g/mol  logS: -3.80935  SlogP: 1.8103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796284  Sterimol/B1: 3.43302  Sterimol/B2: 3.44214  Sterimol/B3: 3.61737
  Sterimol/B4: 6.14339  Sterimol/L: 13.599 
 
 Surface and Volume Properties
  Accessible surface: 449.966  Positive charged surface: 151.884  Negative charged surface: 298.081  Volume: 226
  Hydrophobic surface: 354.177  Hydrophilic surface: 95.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.