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PUBCHEM-ZINC06075215

 MMsINC code: MMs03527957
Type: Neutral
Formula: C23H34N2O6S
SMILES:   S(CC(NC(=O)C(NC(OC(C)(C)C)=O)Cc1ccccc1)C(OC)=O)C1OCCCC1
InChI:   InChI=1/C23H34N2O6S/c1-23(2,3)31-22(28)25-17(14-16-10-6-5-7-11-16)20(26)24-18(21(27)29-4)15-32-19-12-8-9-13-30-19/h5-7,10-11,17-19H,8-9,12-15H2,1-4H3,(H,24,26)(H,25,28)/t17-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.599 g/mol  logS: -5.00107  SlogP: 3.03997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11327  Sterimol/B1: 3.03828  Sterimol/B2: 3.69217  Sterimol/B3: 7.45582
  Sterimol/B4: 9.6833  Sterimol/L: 19.0664 
 
 Surface and Volume Properties
  Accessible surface: 781.487  Positive charged surface: 565.417  Negative charged surface: 216.07  Volume: 444.875
  Hydrophobic surface: 617.154  Hydrophilic surface: 164.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.