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CHEMDIV-ZINC04038919

 MMsINC code: MMs00924026
Type: Neutral
Formula: C19H24N2OS
SMILES:   S(CC(=O)NC(CC)C)c1c2CCCCc2nc2c1cccc2
InChI:   InChI=1/C19H24N2OS/c1-3-13(2)20-18(22)12-23-19-14-8-4-6-10-16(14)21-17-11-7-5-9-15(17)19/h4,6,8,10,13H,3,5,7,9,11-12H2,1-2H3,(H,20,22)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.48 g/mol  logS: -5.11239  SlogP: 4.12034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555903  Sterimol/B1: 2.33657  Sterimol/B2: 3.68601  Sterimol/B3: 4.60539
  Sterimol/B4: 8.42879  Sterimol/L: 15.0932 
 
 Surface and Volume Properties
  Accessible surface: 605.715  Positive charged surface: 403.897  Negative charged surface: 197.814  Volume: 332.375
  Hydrophobic surface: 486.577  Hydrophilic surface: 119.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.