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OTAVA-ZINC06023425

 MMsINC code: MMs02604868
Type: Neutral
Formula: C23H17Cl2NO4S
SMILES:   Clc1cccc(Cl)c1COc1c(cccc1OC)\C=C(/S(=O)(=O)c1ccccc1)\C#N
InChI:   InChI=1/C23H17Cl2NO4S/c1-29-22-12-5-7-16(23(22)30-15-19-20(24)10-6-11-21(19)25)13-18(14-26)31(27,28)17-8-3-2-4-9-17/h2-13H,15H2,1H3/b18-13-

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Potential Energy
Epot(MMFF94)=135.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.364 g/mol  logS: -7.57945  SlogP: 6.18578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210185  Sterimol/B1: 2.66286  Sterimol/B2: 3.239  Sterimol/B3: 6.93544
  Sterimol/B4: 10.2297  Sterimol/L: 15.0106 
 
 Surface and Volume Properties
  Accessible surface: 672.508  Positive charged surface: 327.056  Negative charged surface: 345.452  Volume: 406.75
  Hydrophobic surface: 565.047  Hydrophilic surface: 107.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.