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NCID-ZINC01604659

 MMsINC code: MMs02257079
Type: Neutral
Formula: C12H12N2O4S
SMILES:   S(=O)(=O)(C1=CN(C)C(=O)NC1=O)c1ccc(cc1)C
InChI:   InChI=1/C12H12N2O4S/c1-8-3-5-9(6-4-8)19(17,18)10-7-14(2)12(16)13-11(10)15/h3-7H,1-2H3,(H,13,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.6834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.304 g/mol  logS: -2.78156  SlogP: 0.79172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122915  Sterimol/B1: 2.3805  Sterimol/B2: 3.49249  Sterimol/B3: 4.45974
  Sterimol/B4: 5.76658  Sterimol/L: 14.0975 
 
 Surface and Volume Properties
  Accessible surface: 467.001  Positive charged surface: 261.38  Negative charged surface: 205.621  Volume: 236.625
  Hydrophobic surface: 305.507  Hydrophilic surface: 161.494
 
 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.