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NCID-ZINC01737681

 MMsINC code: MMs02358539
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)=59.0069 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: 0.0697762  Sterimol/B1: 2.48923  Sterimol/B2: 3.0081  Sterimol/B3: 4.04694
  Sterimol/B4: 6.19451  Sterimol/L: 14.2366 
 
 Surface and Volume Properties
  Accessible surface: 456.627  Positive charged surface: 210.186  Negative charged surface: 246.442  Volume: 237.625
  Hydrophobic surface: 291.611  Hydrophilic surface: 165.016
 
 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.