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IFLAB-ZINC02699548

 MMsINC code: MMs01995805
Type: Neutral
Formula: C16H14N2O4S2
SMILES:   S\1\C(=C\c2occc2)\C(=O)N(CC)/C/1=N\S(=O)(=O)c1ccccc1
InChI:   InChI=1/C16H14N2O4S2/c1-2-18-15(19)14(11-12-7-6-10-22-12)23-16(18)17-24(20,21)13-8-4-3-5-9-13/h3-11H,2H2,1H3/b14-11-,17-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.43 g/mol  logS: -5.20517  SlogP: 2.9607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518749  Sterimol/B1: 2.11991  Sterimol/B2: 2.92328  Sterimol/B3: 4.48737
  Sterimol/B4: 8.18318  Sterimol/L: 17.412 
 
 Surface and Volume Properties
  Accessible surface: 570.006  Positive charged surface: 275.512  Negative charged surface: 294.494  Volume: 303.875
  Hydrophobic surface: 436.313  Hydrophilic surface: 133.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.