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IBS-ZINC02443770

 MMsINC code: MMs01866373
Type: Neutral
Formula: C18H19N3OS
SMILES:   S(Cc1cc(ccc1)C)c1nnc(n1C)-c1ccc(OC)cc1
InChI:   InChI=1/C18H19N3OS/c1-13-5-4-6-14(11-13)12-23-18-20-19-17(21(18)2)15-7-9-16(22-3)10-8-15/h4-11H,12H2,1-3H3

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Potential Energy
Epot(MMFF94)=74.6665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -6.47839  SlogP: 4.71702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037888  Sterimol/B1: 2.2319  Sterimol/B2: 2.91483  Sterimol/B3: 4.66116
  Sterimol/B4: 5.36096  Sterimol/L: 20.3409 
 
 Surface and Volume Properties
  Accessible surface: 597.083  Positive charged surface: 382.922  Negative charged surface: 214.162  Volume: 318
  Hydrophobic surface: 512.877  Hydrophilic surface: 84.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.