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PUBCHEM-ZINC00475429

 MMsINC code: MMs02688298
Type: Neutral
Formula: C14H10ClN3OS
SMILES:   Clc1c2c(sc1C(=O)Nc1ncccn1)cc(cc2)C
InChI:   InChI=1/C14H10ClN3OS/c1-8-3-4-9-10(7-8)20-12(11(9)15)13(19)18-14-16-5-2-6-17-14/h2-7H,1H3,(H,16,17,18,19)

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Potential Energy
Epot(MMFF94)=28.2125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.773 g/mol  logS: -5.72103  SlogP: 3.90542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0026483  Sterimol/B1: 2.18675  Sterimol/B2: 2.5123  Sterimol/B3: 2.74997
  Sterimol/B4: 5.9111  Sterimol/L: 17.1975 
 
 Surface and Volume Properties
  Accessible surface: 508.294  Positive charged surface: 276.972  Negative charged surface: 226.285  Volume: 258.75
  Hydrophobic surface: 436.962  Hydrophilic surface: 71.332
 
 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.