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PUBCHEM-ZINC06017377

 MMsINC code: MMs03493403
Type: Neutral
Formula: C16H12ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)\C(=C/c2cc(OC)ccc2O)\C#N)cc1
InChI:   InChI=1/C16H12ClNO4S/c1-22-13-4-7-16(19)11(8-13)9-15(10-18)23(20,21)14-5-2-12(17)3-6-14/h2-9,19H,1H3/b15-9-

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Potential Energy
Epot(MMFF94)=98.7672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.794 g/mol  logS: -4.66493  SlogP: 3.39258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189098  Sterimol/B1: 2.33692  Sterimol/B2: 4.63163  Sterimol/B3: 4.7945
  Sterimol/B4: 7.14249  Sterimol/L: 15.4229 
 
 Surface and Volume Properties
  Accessible surface: 547.161  Positive charged surface: 267.7  Negative charged surface: 279.462  Volume: 292.5
  Hydrophobic surface: 389.254  Hydrophilic surface: 157.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.