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IBS-ZINC05346252

 MMsINC code: MMs01941876
Type: Neutral
Formula: C21H20N2O5S
SMILES:   S1\C(=C\c2ccccc2)\C(=O)N(CC(=O)N(CC(O)c2ccc(O)cc2)C)C1=O
InChI:   InChI=1/C21H20N2O5S/c1-22(12-17(25)15-7-9-16(24)10-8-15)19(26)13-23-20(27)18(29-21(23)28)11-14-5-3-2-4-6-14/h2-11,17,24-25H,12-13H2,1H3/b18-11-/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.466 g/mol  logS: -4.25466  SlogP: 2.716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401169  Sterimol/B1: 2.19444  Sterimol/B2: 3.19209  Sterimol/B3: 4.49639
  Sterimol/B4: 8.64427  Sterimol/L: 20.1224 
 
 Surface and Volume Properties
  Accessible surface: 671.965  Positive charged surface: 373.444  Negative charged surface: 298.52  Volume: 373.25
  Hydrophobic surface: 458.41  Hydrophilic surface: 213.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.