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ENAMINE-ZINC02351125

 MMsINC code: MMs01250202
Type: Neutral
Formula: C19H20N4OS
SMILES:   Sc1nnc(n1\N=C\c1ccccc1O)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C19H20N4OS/c1-19(2,3)15-10-8-13(9-11-15)17-21-22-18(25)23(17)20-12-14-6-4-5-7-16(14)24/h4-12,24H,1-3H3,(H,22,25)/b20-12+

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Potential Energy
Epot(MMFF94)=130.754 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: 0.109143  Sterimol/B1: 2.64758  Sterimol/B2: 4.67334  Sterimol/B3: 5.07307
  Sterimol/B4: 7.56456  Sterimol/L: 13.8803 
 
 Surface and Volume Properties
  Accessible surface: 613.722  Positive charged surface: 334.494  Negative charged surface: 279.228  Volume: 342.375
  Hydrophobic surface: 421.012  Hydrophilic surface: 192.71
 
 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.