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CHEMBRIDGE-ZINC01183101

MMsINC code: MMs00682746

Type: Neutral
Formula: C19H17NO3S2
SMILES:   S1\C(=C\c2cc(OC)c(OCc3ccccc3C)cc2)\C(=O)NC1=S
InChI:   InChI=1/C19H17NO3S2/c1-12-5-3-4-6-14(12)11-23-15-8-7-13(9-16(15)22-2)10-17-18(21)20-19(24)25-17/h3-10H,11H2,1-2H3,(H,20,21,24)/b17-10+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.1094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -6.68652  SlogP: 4.33782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267284  Sterimol/B1: 2.51602  Sterimol/B2: 2.67321  Sterimol/B3: 3.51094
  Sterimol/B4: 9.34945  Sterimol/L: 19.134 
 
 Surface and Volume Properties
  Accessible surface: 621.897  Positive charged surface: 336.411  Negative charged surface: 285.485  Volume: 337.375
  Hydrophobic surface: 426.652  Hydrophilic surface: 195.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.