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CHEMBRIDGE-ZINC01185760

 MMsINC code: MMs00683479
Type: Neutral
Formula: C19H20N2O4S2
SMILES:   S1\C(=C/c2cc3OCOc3cc2)\C(=O)N(CCC(=O)N2CCCCC2)C1=S
InChI:   InChI=1/C19H20N2O4S2/c22-17(20-7-2-1-3-8-20)6-9-21-18(23)16(27-19(21)26)11-13-4-5-14-15(10-13)25-12-24-14/h4-5,10-11H,1-3,6-9,12H2/b16-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.511 g/mol  logS: -4.8957  SlogP: 3.0191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370655  Sterimol/B1: 2.40265  Sterimol/B2: 3.15093  Sterimol/B3: 4.2383
  Sterimol/B4: 7.68139  Sterimol/L: 19.7664 
 
 Surface and Volume Properties
  Accessible surface: 647.603  Positive charged surface: 394.084  Negative charged surface: 253.519  Volume: 355.875
  Hydrophobic surface: 432.833  Hydrophilic surface: 214.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.