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ENAMINE-ZINC07140931

 MMsINC code: MMs01722557
Type: Neutral
Formula: C19H27NO3S
SMILES:   S(CCC(OCC(=O)NC1CCCC(C)C1C)=O)c1ccccc1
InChI:   InChI=1/C19H27NO3S/c1-14-7-6-10-17(15(14)2)20-18(21)13-23-19(22)11-12-24-16-8-4-3-5-9-16/h3-5,8-9,14-15,17H,6-7,10-13H2,1-2H3,(H,20,21)/t14-,15+,17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.495 g/mol  logS: -5.05707  SlogP: 3.6529  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0402057  Sterimol/B1: 2.32626  Sterimol/B2: 4.24907  Sterimol/B3: 4.42958
  Sterimol/B4: 5.94089  Sterimol/L: 21.0495 
 
 Surface and Volume Properties
  Accessible surface: 655.123  Positive charged surface: 416.955  Negative charged surface: 238.168  Volume: 348
  Hydrophobic surface: 510.525  Hydrophilic surface: 144.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.