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ENAMINE-ZINC00111939

 MMsINC code: MMs01224292
Type: Neutral
Formula: C15H10ClNO3S
SMILES:   Clc1ccc(S(=O)(=O)\C(=C\c2ccccc2O)\C#N)cc1
InChI:   InChI=1/C15H10ClNO3S/c16-12-5-7-13(8-6-12)21(19,20)14(10-17)9-11-3-1-2-4-15(11)18/h1-9,18H/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.768 g/mol  logS: -4.61455  SlogP: 3.38398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100513  Sterimol/B1: 3.10118  Sterimol/B2: 3.7762  Sterimol/B3: 4.95658
  Sterimol/B4: 5.55643  Sterimol/L: 15.3323 
 
 Surface and Volume Properties
  Accessible surface: 510.295  Positive charged surface: 207.3  Negative charged surface: 302.995  Volume: 269.75
  Hydrophobic surface: 359.404  Hydrophilic surface: 150.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.