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NCID-ZINC05023370

 MMsINC code: MMs02429244
Type: Neutral
Formula: C28H30N2O6S
SMILES:   S(Cc1ccccc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(Cc1ccc(O)cc1)C(OC)=O
InChI:   InChI=1/C28H30N2O6S/c1-35-27(33)24(16-20-12-14-23(31)15-13-20)29-26(32)25(19-37-18-22-10-6-3-7-11-22)30-28(34)36-17-21-8-4-2-5-9-21/h2-15,24-25,31H,16-19H2,1H3,(H,29,32)(H,30,34)/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.622 g/mol  logS: -6.41577  SlogP: 4.35367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212993  Sterimol/B1: 2.07446  Sterimol/B2: 6.31836  Sterimol/B3: 8.90719
  Sterimol/B4: 11.0936  Sterimol/L: 17.0436 
 
 Surface and Volume Properties
  Accessible surface: 895.908  Positive charged surface: 563.432  Negative charged surface: 332.476  Volume: 495.625
  Hydrophobic surface: 721.86  Hydrophilic surface: 174.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.