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ENAMINE-ZINC03485052

 MMsINC code: MMs01467927
Type: Neutral
Formula: C19H28N2O5S
SMILES:   S(=O)(=O)(NCCC(OCC(=O)NC1CCCCC1C)=O)c1ccc(cc1)C
InChI:   InChI=1/C19H28N2O5S/c1-14-7-9-16(10-8-14)27(24,25)20-12-11-19(23)26-13-18(22)21-17-6-4-3-5-15(17)2/h7-10,15,17,20H,3-6,11-13H2,1-2H3,(H,21,22)/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.508 g/mol  logS: -3.83235  SlogP: 1.90152  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0465823  Sterimol/B1: 2.15012  Sterimol/B2: 3.80428  Sterimol/B3: 4.14039
  Sterimol/B4: 8.16232  Sterimol/L: 19.5463 
 
 Surface and Volume Properties
  Accessible surface: 699.548  Positive charged surface: 446.629  Negative charged surface: 252.919  Volume: 373.125
  Hydrophobic surface: 526.404  Hydrophilic surface: 173.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.