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ASINEX-ZINC00838079

 MMsINC code: MMs00187265
Type: Neutral
Formula: C20H14N4S2
SMILES:   s1c2c(nc1-c1ccc(N)cc1)cc1nc(sc1c2)-c1ccc(N)cc1
InChI:   InChI=1/C20H14N4S2/c21-13-5-1-11(2-6-13)19-23-15-9-16-18(10-17(15)25-19)26-20(24-16)12-3-7-14(22)8-4-12/h1-10H,21-22H2

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Potential Energy
Epot(MMFF94)=84.7622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.492 g/mol  logS: -7.56818  SlogP: 5.4044  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.53389e-07  Sterimol/B1: 2.18413  Sterimol/B2: 2.1919  Sterimol/B3: 3.73824
  Sterimol/B4: 5.22096  Sterimol/L: 21.7969 
 
 Surface and Volume Properties
  Accessible surface: 616.809  Positive charged surface: 338.527  Negative charged surface: 278.282  Volume: 337.75
  Hydrophobic surface: 446.425  Hydrophilic surface: 170.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.