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IBS-ZINC06660317

 MMsINC code: MMs01960679
Type: Neutral
Formula: C18H16N2O5S2
SMILES:   S1\C(=C/C=C/c2ccccc2)\C(=O)N(CC(=O)NC2C=CS(=O)(=O)C2)C1=O
InChI:   InChI=1/C18H16N2O5S2/c21-16(19-14-9-10-27(24,25)12-14)11-20-17(22)15(26-18(20)23)8-4-7-13-5-2-1-3-6-13/h1-10,14H,11-12H2,(H,19,21)/b7-4+,15-8-/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.467 g/mol  logS: -4.50909  SlogP: 1.706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042322  Sterimol/B1: 3.62411  Sterimol/B2: 3.74006  Sterimol/B3: 4.53054
  Sterimol/B4: 4.84286  Sterimol/L: 21.6186 
 
 Surface and Volume Properties
  Accessible surface: 659.7  Positive charged surface: 297.71  Negative charged surface: 361.99  Volume: 345
  Hydrophobic surface: 410.209  Hydrophilic surface: 249.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.