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ENAMINE-ZINC05603908

 MMsINC code: MMs01627021
Type: Neutral
Formula: C16H25ClN3O3S+
SMILES:   Clc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C[NH+]1CC(CCC1)C
InChI:   InChI=1/C16H24ClN3O3S/c1-12-5-4-8-20(10-12)11-16(21)18-15-9-13(6-7-14(15)17)24(22,23)19(2)3/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,18,21)/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.913 g/mol  logS: -3.06424  SlogP: 0.8436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614773  Sterimol/B1: 2.37966  Sterimol/B2: 2.78634  Sterimol/B3: 5.42219
  Sterimol/B4: 8.54352  Sterimol/L: 16.4038 
 
 Surface and Volume Properties
  Accessible surface: 623.324  Positive charged surface: 421.512  Negative charged surface: 201.812  Volume: 346.625
  Hydrophobic surface: 490.275  Hydrophilic surface: 133.049
 
 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


MMs01627022
ENAMINE-ZINC05603908