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OTAVA-ZINC05009234

 MMsINC code: MMs02586416
Type: Neutral
Formula: C18H15N3O2S
SMILES:   s1c2c(nc1C=1C(=O)CN(C=1N)c1ccc(O)cc1C)cccc2
InChI:   InChI=1/C18H15N3O2S/c1-10-8-11(22)6-7-13(10)21-9-14(23)16(17(21)19)18-20-12-4-2-3-5-15(12)24-18/h2-8,22H,9,19H2,1H3

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Potential Energy
Epot(MMFF94)=93.0198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.403 g/mol  logS: -4.20411  SlogP: 3.02692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0688511  Sterimol/B1: 2.19058  Sterimol/B2: 4.41194  Sterimol/B3: 4.68527
  Sterimol/B4: 6.11784  Sterimol/L: 17.9288 
 
 Surface and Volume Properties
  Accessible surface: 556.126  Positive charged surface: 320.95  Negative charged surface: 235.175  Volume: 306.75
  Hydrophobic surface: 396.504  Hydrophilic surface: 159.622
 
 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.