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PUBCHEM-ZINC06234102

 MMsINC code: MMs03627624
Type: Neutral
Formula: C18H19N3OS
SMILES:   s1c2c(CCN(C2)C)c(C#N)c1NC(=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C18H19N3OS/c1-11-4-5-13(8-12(11)2)17(22)20-18-15(9-19)14-6-7-21(3)10-16(14)23-18/h4-5,8H,6-7,10H2,1-3H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=90.3924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -4.82689  SlogP: 3.74319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103679  Sterimol/B1: 2.52378  Sterimol/B2: 2.9464  Sterimol/B3: 5.03478
  Sterimol/B4: 5.06484  Sterimol/L: 18.1792 
 
 Surface and Volume Properties
  Accessible surface: 580.124  Positive charged surface: 372.103  Negative charged surface: 208.021  Volume: 315.75
  Hydrophobic surface: 472.408  Hydrophilic surface: 107.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03627625
PUBCHEM-ZINC06234102