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ENAMINE-ZINC02662264

 MMsINC code: MMs01282996
Type: Neutral
Formula: C22H22ClN3O4S2
SMILES:   Clc1cc(NC(=O)CN2CCN(S(=O)(=O)c3sccc3)CC2)c(Oc2ccccc2)cc1
InChI:   InChI=1/C22H22ClN3O4S2/c23-17-8-9-20(30-18-5-2-1-3-6-18)19(15-17)24-21(27)16-25-10-12-26(13-11-25)32(28,29)22-7-4-14-31-22/h1-9,14-15H,10-13,16H2,(H,24,27)

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Potential Energy
Epot(MMFF94)=139.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.02 g/mol  logS: -5.82361  SlogP: 4.1388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741918  Sterimol/B1: 3.54752  Sterimol/B2: 3.77347  Sterimol/B3: 4.44067
  Sterimol/B4: 9.39696  Sterimol/L: 18.9343 
 
 Surface and Volume Properties
  Accessible surface: 741.394  Positive charged surface: 394.591  Negative charged surface: 346.803  Volume: 419.5
  Hydrophobic surface: 648.966  Hydrophilic surface: 92.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01282997
ENAMINE-ZINC02662264