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ENAMINE-ZINC06558598

 MMsINC code: MMs01673634
Type: Neutral
Formula: C13H19ClN2O2S
SMILES:   Clc1ccccc1S(=O)(=O)NCC1N(CCC1)CC
InChI:   InChI=1/C13H19ClN2O2S/c1-2-16-9-5-6-11(16)10-15-19(17,18)13-8-4-3-7-12(13)14/h3-4,7-8,11,15H,2,5-6,9-10H2,1H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=46.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.826 g/mol  logS: -2.73463  SlogP: 2.1026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697904  Sterimol/B1: 2.3944  Sterimol/B2: 3.18873  Sterimol/B3: 3.7405
  Sterimol/B4: 7.74876  Sterimol/L: 13.4733 
 
 Surface and Volume Properties
  Accessible surface: 503.976  Positive charged surface: 299.185  Negative charged surface: 204.791  Volume: 272.375
  Hydrophobic surface: 402.68  Hydrophilic surface: 101.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01673635
ENAMINE-ZINC06558598