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OTAVA-ZINC00148658

 MMsINC code: MMs02554775
Type: Neutral
Formula: C18H13N3OS
SMILES:   s1c2ncnc(Nc3cc(O)ccc3)c2cc1-c1ccccc1
InChI:   InChI=1/C18H13N3OS/c22-14-8-4-7-13(9-14)21-17-15-10-16(12-5-2-1-3-6-12)23-18(15)20-11-19-17/h1-11,22H,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=78.3571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.388 g/mol  logS: -6.51748  SlogP: 4.8075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202027  Sterimol/B1: 3.07106  Sterimol/B2: 3.14126  Sterimol/B3: 3.27288
  Sterimol/B4: 6.60858  Sterimol/L: 16.9541 
 
 Surface and Volume Properties
  Accessible surface: 552.517  Positive charged surface: 296.09  Negative charged surface: 250.934  Volume: 295.25
  Hydrophobic surface: 422.255  Hydrophilic surface: 130.262
 
 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.