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PUBCHEM-ZINC01554518

 MMsINC code: MMs02814329
Type: Neutral
Formula: C17H26N2O6S
SMILES:   S(=O)(=O)(C)c1ccc(cc1)CC(N)C(O)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C17H26N2O6S/c1-10(2)8-14(17(22)23)19-16(21)15(20)13(18)9-11-4-6-12(7-5-11)26(3,24)25/h4-7,10,13-15,20H,8-9,18H2,1-3H3,(H,19,21)(H,22,23)/t13-,14+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.469 g/mol  logS: -2.77725  SlogP: -0.06373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964357  Sterimol/B1: 2.24535  Sterimol/B2: 3.13786  Sterimol/B3: 6.39609
  Sterimol/B4: 7.35228  Sterimol/L: 18.4654 
 
 Surface and Volume Properties
  Accessible surface: 638.622  Positive charged surface: 374.456  Negative charged surface: 264.166  Volume: 353
  Hydrophobic surface: 365.119  Hydrophilic surface: 273.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.