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ENAMINE-ZINC03094564

MMsINC code: MMs01290093

Type: Neutral
Formula: C17H26N2O5S
SMILES:   S(=O)(=O)(NCCC(=O)NC(CC(C)C)C(OC)=O)c1ccc(cc1)C
InChI:   InChI=1/C17H26N2O5S/c1-12(2)11-15(17(21)24-4)19-16(20)9-10-18-25(22,23)14-7-5-13(3)6-8-14/h5-8,12,15,18H,9-11H2,1-4H3,(H,19,20)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.47 g/mol  logS: -3.71886  SlogP: 1.36732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640817  Sterimol/B1: 3.21152  Sterimol/B2: 4.0608  Sterimol/B3: 4.39053
  Sterimol/B4: 7.54906  Sterimol/L: 17.9561 
 
 Surface and Volume Properties
  Accessible surface: 672.258  Positive charged surface: 433.951  Negative charged surface: 238.307  Volume: 349.625
  Hydrophobic surface: 487.095  Hydrophilic surface: 185.163
 
 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.