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ENAMINE-ZINC02633048

 MMsINC code: MMs01263616
Type: Neutral
Formula: C16H25ClN3O3S+
SMILES:   Clc1cc(S(=O)(=O)NC(C(=O)N(C)C2CC[NH+](CC2)C)C)ccc1
InChI:   InChI=1/C16H24ClN3O3S/c1-12(16(21)20(3)14-7-9-19(2)10-8-14)18-24(22,23)15-6-4-5-13(17)11-15/h4-6,11-12,14,18H,7-10H2,1-3H3/p+1/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=18.6747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.913 g/mol  logS: -2.77682  SlogP: 0.1423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148868  Sterimol/B1: 2.02186  Sterimol/B2: 2.9759  Sterimol/B3: 5.62007
  Sterimol/B4: 8.93573  Sterimol/L: 14.7251 
 
 Surface and Volume Properties
  Accessible surface: 567.275  Positive charged surface: 369.799  Negative charged surface: 197.477  Volume: 345.5
  Hydrophobic surface: 405.182  Hydrophilic surface: 162.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01263617
ENAMINE-ZINC02633048