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NCID-ZINC05396001

 MMsINC code: MMs02459369
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)=91.8563 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: 0.168868  Sterimol/B1: 2.20891  Sterimol/B2: 3.12743  Sterimol/B3: 7.71097
  Sterimol/B4: 11.0943  Sterimol/L: 19.2692 
 
 Surface and Volume Properties
  Accessible surface: 767.146  Positive charged surface: 550.716  Negative charged surface: 216.43  Volume: 400.5
  Hydrophobic surface: 593.736  Hydrophilic surface: 173.41
 
 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.