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PUBCHEM-ZINC04762593

 MMsINC code: MMs03167773
Type: Neutral
Formula: C17H32N2O5S
SMILES:   S(CCC(NC(=O)C(NC(OC(C)(C)C)=O)C(CC)C)C(OC)=O)C
InChI:   InChI=1/C17H32N2O5S/c1-8-11(2)13(19-16(22)24-17(3,4)5)14(20)18-12(9-10-25-7)15(21)23-6/h11-13H,8-10H2,1-7H3,(H,18,20)(H,19,22)/t11-,12-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.518 g/mol  logS: -3.84192  SlogP: 2.3367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144602  Sterimol/B1: 2.27166  Sterimol/B2: 5.28141  Sterimol/B3: 7.26084
  Sterimol/B4: 7.34321  Sterimol/L: 16.535 
 
 Surface and Volume Properties
  Accessible surface: 687.318  Positive charged surface: 477.455  Negative charged surface: 209.864  Volume: 371.875
  Hydrophobic surface: 485.013  Hydrophilic surface: 202.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.