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NCID-ZINC01699338

 MMsINC code: MMs02329499
Type: Neutral
Formula: C7H6ClNO2S
SMILES:   ClCSc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C7H6ClNO2S/c8-5-12-7-4-2-1-3-6(7)9(10)11/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.649 g/mol  logS: -3.66729  SlogP: 2.8832  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0383848  Sterimol/B1: 2.32714  Sterimol/B2: 3.05246  Sterimol/B3: 3.56071
  Sterimol/B4: 6.27339  Sterimol/L: 10.036 
 
 Surface and Volume Properties
  Accessible surface: 352.159  Positive charged surface: 128.981  Negative charged surface: 223.179  Volume: 163.125
  Hydrophobic surface: 176.244  Hydrophilic surface: 175.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.