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CHEMBRIDGE-ZINC04814680

 MMsINC code: MMs00790573
Type: Neutral
Formula: C13H14Cl2N4OS
SMILES:   Clc1cc(NC(=O)CSc2nnc(n2CC)C)cc(Cl)c1
InChI:   InChI=1/C13H14Cl2N4OS/c1-3-19-8(2)17-18-13(19)21-7-12(20)16-11-5-9(14)4-10(15)6-11/h4-6H,3,7H2,1-2H3,(H,16,20)

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Potential Energy
Epot(MMFF94)=42.8895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.254 g/mol  logS: -5.28504  SlogP: 3.91042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018337  Sterimol/B1: 2.37264  Sterimol/B2: 3.11474  Sterimol/B3: 3.30351
  Sterimol/B4: 6.0842  Sterimol/L: 17.6574 
 
 Surface and Volume Properties
  Accessible surface: 571.213  Positive charged surface: 268.676  Negative charged surface: 302.537  Volume: 294.5
  Hydrophobic surface: 435.436  Hydrophilic surface: 135.777
 
 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.