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PUBCHEM-ZINC06388458

 MMsINC code: MMs03701288
Type: Neutral
Formula: C18H17N3OS
SMILES:   s1c(cnc1NC(=O)c1ccc(N(C)C)cc1)-c1ccccc1
InChI:   InChI=1/C18H17N3OS/c1-21(2)15-10-8-14(9-11-15)17(22)20-18-19-12-16(23-18)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=92.0257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.42 g/mol  logS: -5.14883  SlogP: 4.1284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00263412  Sterimol/B1: 2.51314  Sterimol/B2: 2.51475  Sterimol/B3: 3.25386
  Sterimol/B4: 4.90171  Sterimol/L: 20.3515 
 
 Surface and Volume Properties
  Accessible surface: 584.663  Positive charged surface: 365.233  Negative charged surface: 219.43  Volume: 314.25
  Hydrophobic surface: 522.794  Hydrophilic surface: 61.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.