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CHEMBRIDGE-ZINC04841486

 MMsINC code: MMs00798691
Type: Neutral
Formula: C11H14ClN3OS
SMILES:   Clc1ccc(nc1)NC(=S)NC(=O)C(C)(C)C
InChI:   InChI=1/C11H14ClN3OS/c1-11(2,3)9(16)15-10(17)14-8-5-4-7(12)6-13-8/h4-6H,1-3H3,(H2,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=95.2866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.772 g/mol  logS: -3.45054  SlogP: 2.5941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475767  Sterimol/B1: 2.8381  Sterimol/B2: 3.6009  Sterimol/B3: 3.64391
  Sterimol/B4: 5.08686  Sterimol/L: 15.7381 
 
 Surface and Volume Properties
  Accessible surface: 486.386  Positive charged surface: 267.032  Negative charged surface: 219.354  Volume: 241.375
  Hydrophobic surface: 322.965  Hydrophilic surface: 163.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.