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IBS-ZINC02431024

 MMsINC code: MMs01861774
Type: Neutral
Formula: C19H16N2O4S3
SMILES:   S1\C(=C/c2ccc(OCC=C)cc2)\C(=O)N(NS(=O)(=O)c2ccccc2)C1=S
InChI:   InChI=1/C19H16N2O4S3/c1-2-12-25-15-10-8-14(9-11-15)13-17-18(22)21(19(26)27-17)20-28(23,24)16-6-4-3-5-7-16/h2-11,13,20H,1,12H2/b17-13-

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Potential Energy
Epot(MMFF94)=134.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.545 g/mol  logS: -6.81144  SlogP: 3.3461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568652  Sterimol/B1: 3.2502  Sterimol/B2: 3.49569  Sterimol/B3: 4.95816
  Sterimol/B4: 6.92617  Sterimol/L: 18.7825 
 
 Surface and Volume Properties
  Accessible surface: 648.49  Positive charged surface: 308.797  Negative charged surface: 339.693  Volume: 368.875
  Hydrophobic surface: 398.648  Hydrophilic surface: 249.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.