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ENAMINE-ZINC03485798

 MMsINC code: MMs01468261
Type: Neutral
Formula: C13H12ClN3O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SC2CCOC2=O)n1C
InChI:   InChI=1/C13H12ClN3O2S/c1-17-11(8-2-4-9(14)5-3-8)15-16-13(17)20-10-6-7-19-12(10)18/h2-5,10H,6-7H2,1H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=56.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.777 g/mol  logS: -5.67926  SlogP: 2.9023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228587  Sterimol/B1: 2.05103  Sterimol/B2: 2.62387  Sterimol/B3: 3.3389
  Sterimol/B4: 6.09632  Sterimol/L: 17.3089 
 
 Surface and Volume Properties
  Accessible surface: 501.728  Positive charged surface: 272.92  Negative charged surface: 228.808  Volume: 262.875
  Hydrophobic surface: 386.887  Hydrophilic surface: 114.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.