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IFLAB-ZINC04585834

 MMsINC code: MMs02063934
Type: Neutral
Formula: C12H12N2O3S2
SMILES:   s1ccnc1NC(=O)c1cc(S(=O)(=O)CC)ccc1
InChI:   InChI=1/C12H12N2O3S2/c1-2-19(16,17)10-5-3-4-9(8-10)11(15)14-12-13-6-7-18-12/h3-8H,2H2,1H3,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5101 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: 0.0291821  Sterimol/B1: 2.44508  Sterimol/B2: 2.4481  Sterimol/B3: 4.027
  Sterimol/B4: 6.75063  Sterimol/L: 16.3541 
 
 Surface and Volume Properties
  Accessible surface: 491.912  Positive charged surface: 257.77  Negative charged surface: 234.142  Volume: 252.5
  Hydrophobic surface: 339.503  Hydrophilic surface: 152.409
 
 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.