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ENAMINE-ZINC06558598

 MMsINC code: MMs01673635
Type: Ionized
Formula: C13H20ClN2O2S+
SMILES:   Clc1ccccc1S(=O)(=O)NCC1[NH+](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/p+1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=20.7446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.834 g/mol  logS: -2.71024  SlogP: 0.6855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135445  Sterimol/B1: 2.18931  Sterimol/B2: 3.3653  Sterimol/B3: 4.86582
  Sterimol/B4: 6.99732  Sterimol/L: 13.3234 
 
 Surface and Volume Properties
  Accessible surface: 513.113  Positive charged surface: 315.164  Negative charged surface: 197.949  Volume: 278.375
  Hydrophobic surface: 402.733  Hydrophilic surface: 110.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01673634
ENAMINE-ZINC06558598