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OTAVA-ZINC01915691

 MMsINC code: MMs02566495
Type: Neutral
Formula: C24H20ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)\C(=C\c2cc(OC)c(OCc3ccc(cc3)C)cc2)\C#N)cc1
InChI:   InChI=1/C24H20ClNO4S/c1-17-3-5-18(6-4-17)16-30-23-12-7-19(14-24(23)29-2)13-22(15-26)31(27,28)21-10-8-20(25)9-11-21/h3-14H,16H2,1-2H3/b22-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.946 g/mol  logS: -7.31908  SlogP: 5.8408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514199  Sterimol/B1: 4.15983  Sterimol/B2: 4.55327  Sterimol/B3: 4.82846
  Sterimol/B4: 7.93298  Sterimol/L: 20.6622 
 
 Surface and Volume Properties
  Accessible surface: 745.078  Positive charged surface: 379.398  Negative charged surface: 365.68  Volume: 409
  Hydrophobic surface: 625.128  Hydrophilic surface: 119.95
 
 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.