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CHEMDIV-ZINC06806381

 MMsINC code: MMs01033717
Type: Neutral
Formula: C17H17N3OS
SMILES:   s1c(C(=O)NCCc2ccccc2)c(nc1-n1cccc1)C
InChI:   InChI=1/C17H17N3OS/c1-13-15(22-17(19-13)20-11-5-6-12-20)16(21)18-10-9-14-7-3-2-4-8-14/h2-8,11-12H,9-10H2,1H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=55.7442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.409 g/mol  logS: -3.45915  SlogP: 3.21469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322869  Sterimol/B1: 2.01037  Sterimol/B2: 3.61368  Sterimol/B3: 3.62209
  Sterimol/B4: 8.06289  Sterimol/L: 19.5005 
 
 Surface and Volume Properties
  Accessible surface: 576.461  Positive charged surface: 322.399  Negative charged surface: 254.062  Volume: 303.75
  Hydrophobic surface: 482.671  Hydrophilic surface: 93.79
 
 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.