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ASINEX-ZINC00612990

 MMsINC code: MMs00140823
Type: Neutral
Formula: C15H14N4OS2
SMILES:   s1c(-c2nc(sc2)Nc2ccc(cc2)C(=O)C)c(nc1N)C
InChI:   InChI=1/C15H14N4OS2/c1-8-13(22-14(16)17-8)12-7-21-15(19-12)18-11-5-3-10(4-6-11)9(2)20/h3-7H,1-2H3,(H2,16,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=76.3335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.436 g/mol  logS: -4.65846  SlogP: 4.10342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140031  Sterimol/B1: 2.20378  Sterimol/B2: 2.40228  Sterimol/B3: 3.31358
  Sterimol/B4: 6.03352  Sterimol/L: 18.4297 
 
 Surface and Volume Properties
  Accessible surface: 556.858  Positive charged surface: 311.086  Negative charged surface: 245.773  Volume: 291.625
  Hydrophobic surface: 379.429  Hydrophilic surface: 177.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.