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MAYBRIDGE-ZINC00077590

 MMsINC code: MMs02128301
Type: Neutral
Formula: C13H9Cl2N3S
SMILES:   Clc1cn(nc1-c1scc(n1)-c1ccc(Cl)cc1)C
InChI:   InChI=1/C13H9Cl2N3S/c1-18-6-10(15)12(17-18)13-16-11(7-19-13)8-2-4-9(14)5-3-8/h2-7H,1H3

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Potential Energy
Epot(MMFF94)=64.8132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.208 g/mol  logS: -5.10278  SlogP: 4.8766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00377279  Sterimol/B1: 2.18191  Sterimol/B2: 2.51327  Sterimol/B3: 2.63811
  Sterimol/B4: 7.06674  Sterimol/L: 15.8814 
 
 Surface and Volume Properties
  Accessible surface: 510.904  Positive charged surface: 227.981  Negative charged surface: 282.923  Volume: 261.25
  Hydrophobic surface: 452.748  Hydrophilic surface: 58.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.