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IBS-ZINC02431022

 MMsINC code: MMs01861773
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)=123.076 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: 0.0627147  Sterimol/B1: 3.20898  Sterimol/B2: 4.16754  Sterimol/B3: 5.05657
  Sterimol/B4: 5.81986  Sterimol/L: 20.2579 
 
 Surface and Volume Properties
  Accessible surface: 648.93  Positive charged surface: 309.79  Negative charged surface: 339.141  Volume: 367.875
  Hydrophobic surface: 400.904  Hydrophilic surface: 248.026
 
 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.