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PUBCHEM-ZINC06234102

 MMsINC code: MMs03627625
Type: Ionized
Formula: C18H20N3OS+
SMILES:   s1c2c(CC[NH+](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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.444 g/mol  logS: -4.8025  SlogP: 2.32609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250771  Sterimol/B1: 2.62595  Sterimol/B2: 3.47889  Sterimol/B3: 4.68466
  Sterimol/B4: 5.04738  Sterimol/L: 18.3204 
 
 Surface and Volume Properties
  Accessible surface: 591.999  Positive charged surface: 388.781  Negative charged surface: 203.219  Volume: 323.625
  Hydrophobic surface: 441.903  Hydrophilic surface: 150.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03627624
PUBCHEM-ZINC06234102