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PUBCHEM-ZINC03964035

 MMsINC code: MMs03085978
Type: Neutral
Formula: C17H24N2O4S
SMILES:   s1c2c(CCN(C2)C(=O)C)c(C(OCC)=O)c1NC(=O)C(C)(C)C
InChI:   InChI=1/C17H24N2O4S/c1-6-23-15(21)13-11-7-8-19(10(2)20)9-12(11)24-14(13)18-16(22)17(3,4)5/h6-9H2,1-5H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.455 g/mol  logS: -3.25788  SlogP: 3.08037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678281  Sterimol/B1: 2.41733  Sterimol/B2: 2.7644  Sterimol/B3: 4.35783
  Sterimol/B4: 10.271  Sterimol/L: 15.3258 
 
 Surface and Volume Properties
  Accessible surface: 613.05  Positive charged surface: 402.07  Negative charged surface: 210.98  Volume: 334.375
  Hydrophobic surface: 448.468  Hydrophilic surface: 164.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.