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CHEMBRIDGE-ZINC04840718

 MMsINC code: MMs00798005
Type: Ionized
Formula: C15H22ClN2O2S+
SMILES:   Clc1ccc(SC(C(=O)NCC[NH+]2CCOCC2)C)cc1
InChI:   InChI=1/C15H21ClN2O2S/c1-12(21-14-4-2-13(16)3-5-14)15(19)17-6-7-18-8-10-20-11-9-18/h2-5,12H,6-11H2,1H3,(H,17,19)/p+1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=72.4666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.872 g/mol  logS: -3.80533  SlogP: 0.8519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103403  Sterimol/B1: 1.969  Sterimol/B2: 3.71869  Sterimol/B3: 3.92978
  Sterimol/B4: 9.94585  Sterimol/L: 14.6644 
 
 Surface and Volume Properties
  Accessible surface: 581.061  Positive charged surface: 380.38  Negative charged surface: 200.682  Volume: 312.625
  Hydrophobic surface: 465.964  Hydrophilic surface: 115.097
 
 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:


MMs00798004
CHEMBRIDGE-ZINC04840718