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ENAMINE-ZINC02898816

 MMsINC code: MMs01288390
Type: Neutral
Formula: C18H14ClNO3S
SMILES:   Clc1ccc(S(=O)(=O)\C(=C\c2ccc(OCC=C)cc2)\C#N)cc1
InChI:   InChI=1/C18H14ClNO3S/c1-2-11-23-16-7-3-14(4-8-16)12-18(13-20)24(21,22)17-9-5-15(19)6-10-17/h2-10,12H,1,11H2/b18-12+

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Potential Energy
Epot(MMFF94)=82.8906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.833 g/mol  logS: -5.52311  SlogP: 4.24318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611259  Sterimol/B1: 3.5514  Sterimol/B2: 4.08958  Sterimol/B3: 5.27195
  Sterimol/B4: 5.40582  Sterimol/L: 19.0566 
 
 Surface and Volume Properties
  Accessible surface: 611.128  Positive charged surface: 261.514  Negative charged surface: 349.614  Volume: 317.875
  Hydrophobic surface: 435.954  Hydrophilic surface: 175.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.