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KEYORGANICS-ZINC04050184

 MMsINC code: MMs02118591
Type: Neutral
Formula: C20H30N2O5S
SMILES:   S(CC(NC(OC(C)(C)C)=O)C(OCC)=O)CC(=O)NCCc1ccccc1
InChI:   InChI=1/C20H30N2O5S/c1-5-26-18(24)16(22-19(25)27-20(2,3)4)13-28-14-17(23)21-12-11-15-9-7-6-8-10-15/h6-10,16H,5,11-14H2,1-4H3,(H,21,23)(H,22,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.535 g/mol  logS: -4.55076  SlogP: 2.53487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325484  Sterimol/B1: 2.15047  Sterimol/B2: 3.27833  Sterimol/B3: 3.97612
  Sterimol/B4: 12.2096  Sterimol/L: 20.5621 
 
 Surface and Volume Properties
  Accessible surface: 772.226  Positive charged surface: 520.075  Negative charged surface: 252.151  Volume: 402
  Hydrophobic surface: 558.976  Hydrophilic surface: 213.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.