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ENAMINE-ZINC03337485

 MMsINC code: MMs01380819
Type: Neutral
Formula: C19H18N6OS
SMILES:   S(CC(=O)c1c2c([nH]c1)c(ccc2)CC)c1nnc(n1N)-c1cccnc1
InChI:   InChI=1/C19H18N6OS/c1-2-12-5-3-7-14-15(10-22-17(12)14)16(26)11-27-19-24-23-18(25(19)20)13-6-4-8-21-9-13/h3-10,22H,2,11,20H2,1H3

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Potential Energy
Epot(MMFF94)=95.5837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.46 g/mol  logS: -6.07881  SlogP: 3.07257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00956389  Sterimol/B1: 2.09298  Sterimol/B2: 2.34503  Sterimol/B3: 3.52613
  Sterimol/B4: 6.58418  Sterimol/L: 21.0018 
 
 Surface and Volume Properties
  Accessible surface: 632.58  Positive charged surface: 369.31  Negative charged surface: 258.134  Volume: 348.875
  Hydrophobic surface: 405.363  Hydrophilic surface: 227.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.