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ASINEX-ZINC02454781

 MMsINC code: MMs00271635
Type: Neutral
Formula: C20H14N4S2
SMILES:   s1c2cc(N)ccc2nc1-c1cc(ccc1)-c1sc2cc(N)ccc2n1
InChI:   InChI=1/C20H14N4S2/c21-13-4-6-15-17(9-13)25-19(23-15)11-2-1-3-12(8-11)20-24-16-7-5-14(22)10-18(16)26-20/h1-10H,21-22H2

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Potential Energy
Epot(MMFF94)=88.4953 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: 1.50987e-07  Sterimol/B1: 2.19167  Sterimol/B2: 2.19228  Sterimol/B3: 2.56382
  Sterimol/B4: 8.86496  Sterimol/L: 19.7619 
 
 Surface and Volume Properties
  Accessible surface: 622.126  Positive charged surface: 341.78  Negative charged surface: 280.346  Volume: 343
  Hydrophobic surface: 451.294  Hydrophilic surface: 170.832
 
 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.