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ENAMINE-ZINC03308627

 MMsINC code: MMs01362599
Type: Neutral
Formula: C14H16Cl2N4O2S
SMILES:   Clc1ccc(Cl)cc1-c1nnc(SCC(OC(C)(C)C)=O)n1N
InChI:   InChI=1/C14H16Cl2N4O2S/c1-14(2,3)22-11(21)7-23-13-19-18-12(20(13)17)9-6-8(15)4-5-10(9)16/h4-6H,7,17H2,1-3H3

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Potential Energy
Epot(MMFF94)=78.7009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.28 g/mol  logS: -7.13049  SlogP: 3.3995  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0293042  Sterimol/B1: 1.969  Sterimol/B2: 4.46004  Sterimol/B3: 4.71811
  Sterimol/B4: 4.94516  Sterimol/L: 18.9259 
 
 Surface and Volume Properties
  Accessible surface: 607.437  Positive charged surface: 296.374  Negative charged surface: 311.063  Volume: 317.75
  Hydrophobic surface: 410.728  Hydrophilic surface: 196.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.