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PUBCHEM-ZINC06869275

 MMsINC code: MMs03883440
Type: Neutral
Formula: C18H21N3OS
SMILES:   s1c(ccc1C(=O)NC(C)C)-c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C18H21N3OS/c1-4-11-21-14-8-6-5-7-13(14)20-17(21)15-9-10-16(23-15)18(22)19-12(2)3/h5-10,12H,4,11H2,1-3H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=44.5532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.452 g/mol  logS: -5.48925  SlogP: 4.5794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430334  Sterimol/B1: 2.13709  Sterimol/B2: 2.4518  Sterimol/B3: 4.47651
  Sterimol/B4: 8.30726  Sterimol/L: 17.5165 
 
 Surface and Volume Properties
  Accessible surface: 596.463  Positive charged surface: 361.031  Negative charged surface: 235.432  Volume: 322.625
  Hydrophobic surface: 471.399  Hydrophilic surface: 125.064
 
 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.