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ENAMINE-ZINC03217948

 MMsINC code: MMs01311438
Type: Neutral
Formula: C19H22N2O4S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)NCCCO
InChI:   InChI=1/C19H22N2O4S/c1-14-12-15-6-2-3-9-18(15)21(14)26(24,25)17-8-4-7-16(13-17)19(23)20-10-5-11-22/h2-4,6-9,13-14,22H,5,10-12H2,1H3,(H,20,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.461 g/mol  logS: -3.77874  SlogP: 1.93867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069553  Sterimol/B1: 2.54569  Sterimol/B2: 4.13497  Sterimol/B3: 4.66287
  Sterimol/B4: 7.37416  Sterimol/L: 18.9273 
 
 Surface and Volume Properties
  Accessible surface: 618.518  Positive charged surface: 378.632  Negative charged surface: 239.886  Volume: 344.625
  Hydrophobic surface: 457.166  Hydrophilic surface: 161.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.