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NCID-ZINC01743802

 MMsINC code: MMs02360123
Type: Neutral
Formula: C9H5NO3S2
SMILES:   S1C(=CSC1=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H5NO3S2/c11-9-14-5-8(15-9)6-1-3-7(4-2-6)10(12)13/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.275 g/mol  logS: -3.87124  SlogP: 3.4932  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.30182e-07  Sterimol/B1: 2.1835  Sterimol/B2: 2.19252  Sterimol/B3: 2.48922
  Sterimol/B4: 4.87721  Sterimol/L: 13.5517 
 
 Surface and Volume Properties
  Accessible surface: 391.928  Positive charged surface: 107.713  Negative charged surface: 284.215  Volume: 186.5
  Hydrophobic surface: 168.951  Hydrophilic surface: 222.977
 
 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.