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IFLAB-ZINC04585895

 MMsINC code: MMs02063984
Type: Neutral
Formula: C12H12N2O3S2
SMILES:   s1ccnc1NC(=O)c1ccc(S(=O)(=O)CC)cc1
InChI:   InChI=1/C12H12N2O3S2/c1-2-19(16,17)10-5-3-9(4-6-10)11(15)14-12-13-7-8-18-12/h3-8H,2H2,1H3,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.371 g/mol  logS: -3.29414  SlogP: 2.189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295182  Sterimol/B1: 2.49026  Sterimol/B2: 2.95776  Sterimol/B3: 4.18237
  Sterimol/B4: 4.4983  Sterimol/L: 17.0295 
 
 Surface and Volume Properties
  Accessible surface: 492.189  Positive charged surface: 259.894  Negative charged surface: 232.295  Volume: 251.125
  Hydrophobic surface: 341.681  Hydrophilic surface: 150.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.