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MAYBRIDGE-ZINC00120031

 MMsINC code: MMs02135102
Type: Neutral
Formula: C15H14ClNO2S
SMILES:   Clc1cc(C)c(SCc2ccc([N+](=O)[O-])cc2)cc1C
InChI:   InChI=1/C15H14ClNO2S/c1-10-8-15(11(2)7-14(10)16)20-9-12-3-5-13(6-4-12)17(18)19/h3-8H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.801 g/mol  logS: -6.01964  SlogP: 5.42374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618723  Sterimol/B1: 2.08224  Sterimol/B2: 3.61425  Sterimol/B3: 3.62188
  Sterimol/B4: 7.63953  Sterimol/L: 17.0641 
 
 Surface and Volume Properties
  Accessible surface: 529.812  Positive charged surface: 233.4  Negative charged surface: 296.413  Volume: 276.125
  Hydrophobic surface: 424.322  Hydrophilic surface: 105.49
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.