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ENAMINE-ZINC03402021

MMsINC code: MMs01420505

Type: Neutral
Formula: C19H30N2O4S
SMILES:   S(=O)(=O)(N(CCC(C)C)CC(=O)NC1CCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C19H30N2O4S/c1-15(2)12-13-21(14-19(22)20-16-6-4-5-7-16)26(23,24)18-10-8-17(25-3)9-11-18/h8-11,15-16H,4-7,12-14H2,1-3H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.0092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.525 g/mol  logS: -4.03673  SlogP: 2.7908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688168  Sterimol/B1: 2.51081  Sterimol/B2: 3.18377  Sterimol/B3: 4.9319
  Sterimol/B4: 9.79004  Sterimol/L: 18.089 
 
 Surface and Volume Properties
  Accessible surface: 667.803  Positive charged surface: 467.042  Negative charged surface: 200.761  Volume: 373.5
  Hydrophobic surface: 530.956  Hydrophilic surface: 136.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.