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NCID-ZINC05396000

 MMsINC code: MMs02459368
Type: Neutral
Formula: C20H28N2O6S
SMILES:   S(Cc1ccccc1)CC(NC(=O)CC)C(=O)NC(CCC(OC)=O)C(OC)=O
InChI:   InChI=1/C20H28N2O6S/c1-4-17(23)21-16(13-29-12-14-8-6-5-7-9-14)19(25)22-15(20(26)28-3)10-11-18(24)27-2/h5-9,15-16H,4,10-13H2,1-3H3,(H,21,23)(H,22,25)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.518 g/mol  logS: -3.80462  SlogP: 1.692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.088943  Sterimol/B1: 2.03675  Sterimol/B2: 2.44124  Sterimol/B3: 6.15771
  Sterimol/B4: 12.3445  Sterimol/L: 18.7059 
 
 Surface and Volume Properties
  Accessible surface: 768.452  Positive charged surface: 546.851  Negative charged surface: 221.601  Volume: 402.625
  Hydrophobic surface: 590.285  Hydrophilic surface: 178.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.