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NCID-ZINC01737677

 MMsINC code: MMs02358538
Type: Neutral
Formula: C12H14ClNO2S
SMILES:   ClC1CCCCC1Sc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H14ClNO2S/c13-11-6-1-2-7-12(11)17-10-5-3-4-9(8-10)14(15)16/h3-5,8,11-12H,1-2,6-7H2/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=62.7093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.768 g/mol  logS: -4.91771  SlogP: 4.6568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719638  Sterimol/B1: 2.52191  Sterimol/B2: 2.54357  Sterimol/B3: 4.96985
  Sterimol/B4: 5.4532  Sterimol/L: 14.2374 
 
 Surface and Volume Properties
  Accessible surface: 454.482  Positive charged surface: 211.6  Negative charged surface: 242.882  Volume: 236.5
  Hydrophobic surface: 295.796  Hydrophilic surface: 158.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.