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ENAMINE-ZINC00072263

 MMsINC code: MMs01223002
Type: Neutral
Formula: C13H16ClN3S
SMILES:   Clc1ccc(cc1)C1=NN=C(SC1)NC(C)(C)C
InChI:   InChI=1/C13H16ClN3S/c1-13(2,3)15-12-17-16-11(8-18-12)9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=75.6053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.811 g/mol  logS: -5.07642  SlogP: 3.535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473049  Sterimol/B1: 2.12207  Sterimol/B2: 3.77157  Sterimol/B3: 4.85695
  Sterimol/B4: 4.90565  Sterimol/L: 16.2841 
 
 Surface and Volume Properties
  Accessible surface: 502.517  Positive charged surface: 262.267  Negative charged surface: 240.25  Volume: 263.125
  Hydrophobic surface: 371.614  Hydrophilic surface: 130.903
 
 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.