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KEYORGANICS-ZINC01393195

 MMsINC code: MMs02101211
Type: Neutral
Formula: C11H13ClN4S
SMILES:   Clc1ccc(cc1)-c1nnc(SC(C)C)n1N
InChI:   InChI=1/C11H13ClN4S/c1-7(2)17-11-15-14-10(16(11)13)8-3-5-9(12)6-4-8/h3-7H,13H2,1-2H3

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Potential Energy
Epot(MMFF94)=59.8492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.772 g/mol  logS: -5.66082  SlogP: 2.8128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236107  Sterimol/B1: 2.46297  Sterimol/B2: 3.51296  Sterimol/B3: 3.51523
  Sterimol/B4: 4.43157  Sterimol/L: 16.4437 
 
 Surface and Volume Properties
  Accessible surface: 473.598  Positive charged surface: 235.107  Negative charged surface: 238.49  Volume: 241.875
  Hydrophobic surface: 320.702  Hydrophilic surface: 152.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: no related molecules available.