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KEYORGANICS-ZINC04060370

 MMsINC code: MMs02120576
Type: Tautomer
Formula: C9H16ClN3S+2
SMILES:   Clc1sc(cn1)C[NH+]1CCC[NH2+]CC1
InChI:   InChI=1/C9H14ClN3S/c10-9-12-6-8(14-9)7-13-4-1-2-11-3-5-13/h6,11H,1-5,7H2/p+2

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Potential Energy
Epot(MMFF94)=53.7247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.767 g/mol  logS: -1.68368  SlogP: -0.5851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195327  Sterimol/B1: 2.77651  Sterimol/B2: 3.80688  Sterimol/B3: 4.09901
  Sterimol/B4: 5.05337  Sterimol/L: 12.3743 
 
 Surface and Volume Properties
  Accessible surface: 429.149  Positive charged surface: 294.595  Negative charged surface: 134.554  Volume: 215.875
  Hydrophobic surface: 331.824  Hydrophilic surface: 97.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02120575
KEYORGANICS-ZINC04060370