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ENAMINE-ZINC03367493

 MMsINC code: MMs01399525
Type: Neutral
Formula: C19H25N3O2S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(nc1)NC(CCc1ccccc1)C
InChI:   InChI=1/C19H25N3O2S/c1-16(9-10-17-7-3-2-4-8-17)21-19-12-11-18(15-20-19)25(23,24)22-13-5-6-14-22/h2-4,7-8,11-12,15-16H,5-6,9-10,13-14H2,1H3,(H,20,21)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -3.05875  SlogP: 3.29927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782644  Sterimol/B1: 1.969  Sterimol/B2: 3.23068  Sterimol/B3: 4.54278
  Sterimol/B4: 8.19474  Sterimol/L: 17.9018 
 
 Surface and Volume Properties
  Accessible surface: 645.497  Positive charged surface: 418.59  Negative charged surface: 226.907  Volume: 350.625
  Hydrophobic surface: 531.455  Hydrophilic surface: 114.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.