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PUBCHEM-ZINC00048350

 MMsINC code: MMs02630093
Type: Neutral
Formula: C14H18ClNO2S
SMILES:   ClC1CCCCCCC1Sc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H18ClNO2S/c15-11-7-3-1-2-4-9-13(11)19-14-10-6-5-8-12(14)16(17)18/h5-6,8,10-11,13H,1-4,7,9H2/t11-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.822 g/mol  logS: -5.94815  SlogP: 5.437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118625  Sterimol/B1: 2.80083  Sterimol/B2: 3.29526  Sterimol/B3: 4.1156
  Sterimol/B4: 6.98259  Sterimol/L: 13.2091 
 
 Surface and Volume Properties
  Accessible surface: 474.27  Positive charged surface: 240.606  Negative charged surface: 233.664  Volume: 266.375
  Hydrophobic surface: 339.024  Hydrophilic surface: 135.246
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.