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IBS-ZINC02352693

 MMsINC code: MMs01840885
Type: Neutral
Formula: C19H20N4OS
SMILES:   Sc1nnc(n1\N=C\c1ccc(O)cc1)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C19H20N4OS/c1-19(2,3)15-8-6-14(7-9-15)17-21-22-18(25)23(17)20-12-13-4-10-16(24)11-5-13/h4-12,24H,1-3H3,(H,22,25)/b20-12+

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Potential Energy
Epot(MMFF94)=119.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.462 g/mol  logS: -7.84754  SlogP: 4.1191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930766  Sterimol/B1: 2.59408  Sterimol/B2: 4.43351  Sterimol/B3: 4.99194
  Sterimol/B4: 8.03672  Sterimol/L: 14.8505 
 
 Surface and Volume Properties
  Accessible surface: 622.899  Positive charged surface: 342.544  Negative charged surface: 280.354  Volume: 338.375
  Hydrophobic surface: 407.112  Hydrophilic surface: 215.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.