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CHEMDIV-ZINC06800181

 MMsINC code: MMs01028674
Type: Neutral
Formula: C18H24N2O2S
SMILES:   S1N(CCCC(=O)NC2CCCCC2C)C(=O)c2c1cccc2
InChI:   InChI=1/C18H24N2O2S/c1-13-7-2-4-9-15(13)19-17(21)11-6-12-20-18(22)14-8-3-5-10-16(14)23-20/h3,5,8,10,13,15H,2,4,6-7,9,11-12H2,1H3,(H,19,21)/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.468 g/mol  logS: -4.63635  SlogP: 3.6246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471587  Sterimol/B1: 2.01657  Sterimol/B2: 3.3911  Sterimol/B3: 3.98785
  Sterimol/B4: 6.84426  Sterimol/L: 18.4164 
 
 Surface and Volume Properties
  Accessible surface: 600.237  Positive charged surface: 390.407  Negative charged surface: 209.83  Volume: 326.25
  Hydrophobic surface: 517.942  Hydrophilic surface: 82.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.