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COMGENEX-ZINC06777476

 MMsINC code: MMs01209843
Type: Neutral
Formula: C16H20N2O4S
SMILES:   S1CC(=O)N(CC(=O)NC2CC2)C1c1cc(OC)ccc1OC
InChI:   InChI=1/C16H20N2O4S/c1-21-11-5-6-13(22-2)12(7-11)16-18(15(20)9-23-16)8-14(19)17-10-3-4-10/h5-7,10,16H,3-4,8-9H2,1-2H3,(H,17,19)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.412 g/mol  logS: -3.27218  SlogP: 1.6519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.318181  Sterimol/B1: 2.435  Sterimol/B2: 2.53135  Sterimol/B3: 8.45674
  Sterimol/B4: 8.62093  Sterimol/L: 14.6036 
 
 Surface and Volume Properties
  Accessible surface: 593.556  Positive charged surface: 418.279  Negative charged surface: 175.277  Volume: 311.25
  Hydrophobic surface: 420.372  Hydrophilic surface: 173.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.