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PUBCHEM-ZINC05632984

 MMsINC code: MMs03330269
Type: Neutral
Formula: C17H26N2O4S
SMILES:   s1cccc1C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C17H26N2O4S/c1-10(2)8-12(18-16(21)14-6-5-7-24-14)15(20)19-13(17(22)23)9-11(3)4/h5-7,10-13H,8-9H2,1-4H3,(H,18,21)(H,19,20)(H,22,23)/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.471 g/mol  logS: -4.62493  SlogP: 2.5081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103954  Sterimol/B1: 2.06092  Sterimol/B2: 3.1121  Sterimol/B3: 5.65766
  Sterimol/B4: 8.57832  Sterimol/L: 17.1009 
 
 Surface and Volume Properties
  Accessible surface: 613.071  Positive charged surface: 347.791  Negative charged surface: 265.28  Volume: 341.5
  Hydrophobic surface: 397.803  Hydrophilic surface: 215.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03330270
PUBCHEM-ZINC05632984