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ENAMINE-ZINC03272750

 MMsINC code: MMs01343510
Type: Neutral
Formula: C16H14N2O6S2
SMILES:   s1c(C(OC)=O)c(C)c(C(OC)=O)c1NC1=NS(=O)(=O)c2c1cccc2
InChI:   InChI=1/C16H14N2O6S2/c1-8-11(15(19)23-2)14(25-12(8)16(20)24-3)17-13-9-6-4-5-7-10(9)26(21,22)18-13/h4-7H,1-3H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.428 g/mol  logS: -4.89295  SlogP: 2.19072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221631  Sterimol/B1: 2.9259  Sterimol/B2: 3.52443  Sterimol/B3: 5.08102
  Sterimol/B4: 7.55514  Sterimol/L: 15.9643 
 
 Surface and Volume Properties
  Accessible surface: 611.481  Positive charged surface: 339.424  Negative charged surface: 272.057  Volume: 321
  Hydrophobic surface: 445.348  Hydrophilic surface: 166.133
 
 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.