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ENAMINE-ZINC02647030

 MMsINC code: MMs01272864
Type: Neutral
Formula: C18H16ClNO3S2
SMILES:   Clc1ccccc1CN(S(=O)(=O)c1sccc1)c1ccccc1OC
InChI:   InChI=1/C18H16ClNO3S2/c1-23-17-10-5-4-9-16(17)20(13-14-7-2-3-8-15(14)19)25(21,22)18-11-6-12-24-18/h2-12H,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.915 g/mol  logS: -5.63988  SlogP: 5.072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140553  Sterimol/B1: 2.3869  Sterimol/B2: 4.87526  Sterimol/B3: 5.51808
  Sterimol/B4: 7.21889  Sterimol/L: 14.3792 
 
 Surface and Volume Properties
  Accessible surface: 555.582  Positive charged surface: 288.493  Negative charged surface: 267.089  Volume: 337.25
  Hydrophobic surface: 506.443  Hydrophilic surface: 49.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.