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ENAMINE-ZINC02654102

 MMsINC code: MMs01277532
Type: Neutral
Formula: C14H14ClNO2S
SMILES:   Clc1cc(ccc1)CNS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C14H14ClNO2S/c1-11-5-7-14(8-6-11)19(17,18)16-10-12-3-2-4-13(15)9-12/h2-9,16H,10H2,1H3

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Potential Energy
Epot(MMFF94)=17.7385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.79 g/mol  logS: -4.19897  SlogP: 3.39332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910203  Sterimol/B1: 3.08994  Sterimol/B2: 3.23714  Sterimol/B3: 4.40286
  Sterimol/B4: 6.07147  Sterimol/L: 16.1307 
 
 Surface and Volume Properties
  Accessible surface: 521.435  Positive charged surface: 239.06  Negative charged surface: 282.375  Volume: 264
  Hydrophobic surface: 437.107  Hydrophilic surface: 84.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.