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KEYORGANICS-ZINC03884438

 MMsINC code: MMs02114347
Type: Neutral
Formula: C11H18ClN2S+
SMILES:   Clc1sc(cn1)C[NH+](CC1CC1)CCC
InChI:   InChI=1/C11H17ClN2S/c1-2-5-14(7-9-3-4-9)8-10-6-13-11(12)15-10/h6,9H,2-5,7-8H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=17.6852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.798 g/mol  logS: -2.74821  SlogP: 2.2678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144646  Sterimol/B1: 2.33669  Sterimol/B2: 3.2104  Sterimol/B3: 3.76304
  Sterimol/B4: 7.84405  Sterimol/L: 14.5667 
 
 Surface and Volume Properties
  Accessible surface: 476.099  Positive charged surface: 284.568  Negative charged surface: 191.531  Volume: 244.125
  Hydrophobic surface: 373.064  Hydrophilic surface: 103.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs02114348
KEYORGANICS-ZINC03884438