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NCID-ZINC05023359

 MMsINC code: MMs02429238
Type: Neutral
Formula: C34H34N2O6S
SMILES:   S(Cc1ccccc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(Cc1ccc(O)cc1)C(OCc1c
cccc1)=O
InChI:   InChI=1/C34H34N2O6S/c37-29-18-16-25(17-19-29)20-30(33(39)41-21-26-10-4-1-5-11-26)35-32(38)31(24-43-23-28-14-8-3-9-15-28)36-34(40)42-22-27-12-6-2-7-13-27/h1-19,30-31,37H,20-24H2,(H,35,38)(H,36,40)/t30-,31+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 598.72 g/mol  logS: -8.18367  SlogP: 6.19047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10439  Sterimol/B1: 3.75432  Sterimol/B2: 6.93086  Sterimol/B3: 7.09177
  Sterimol/B4: 8.77037  Sterimol/L: 22.7404 
 
 Surface and Volume Properties
  Accessible surface: 999.632  Positive charged surface: 591.259  Negative charged surface: 408.373  Volume: 572
  Hydrophobic surface: 822.647  Hydrophilic surface: 176.985
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.