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NANOSIN-ZINC01513790

 MMsINC code: MMs02197922
Type: Neutral
Formula: C23H18ClNO5S2
SMILES:   Clc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccc(cc3)C)c3c(cccc3)c2O)cc
1
InChI:   InChI=1/C23H18ClNO5S2/c1-15-6-10-18(11-7-15)32(29,30)25-21-14-22(23(26)20-5-3-2-4-19(20)21)31(27,28)17-12-8-16(24)9-13-17/h2-14,25-26H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.984 g/mol  logS: -7.73541  SlogP: 5.14082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184596  Sterimol/B1: 2.34657  Sterimol/B2: 2.87573  Sterimol/B3: 7.72882
  Sterimol/B4: 8.37577  Sterimol/L: 17.8948 
 
 Surface and Volume Properties
  Accessible surface: 681.858  Positive charged surface: 289.122  Negative charged surface: 383.973  Volume: 404.125
  Hydrophobic surface: 539.916  Hydrophilic surface: 141.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.