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ENAMINE-ZINC02621962

 MMsINC code: MMs01255969
Type: Neutral
Formula: C25H23ClN2O3S
SMILES:   Clc1ccccc1NS(=O)(=O)c1ccc(cc1)\C=C\C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C25H23ClN2O3S/c26-22-9-3-4-10-24(22)28-32(30,31)20-15-12-18(13-16-20)14-17-25(29)27-23-11-5-7-19-6-1-2-8-21(19)23/h1-4,6,8-10,12-17,23,28H,5,7,11H2,(H,27,29)/b17-14+/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.989 g/mol  logS: -7.10172  SlogP: 5.44327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048316  Sterimol/B1: 2.83979  Sterimol/B2: 2.94431  Sterimol/B3: 5.61241
  Sterimol/B4: 7.97389  Sterimol/L: 18.8403 
 
 Surface and Volume Properties
  Accessible surface: 733.54  Positive charged surface: 371.01  Negative charged surface: 362.53  Volume: 422.625
  Hydrophobic surface: 619.137  Hydrophilic surface: 114.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.