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IFLAB-ZINC03881161

 MMsINC code: MMs02006209
Type: Neutral
Formula: C11H12N2O2S
SMILES:   s1c2cc(ccc2nc1N)C(OC(C)C)=O
InChI:   InChI=1/C11H12N2O2S/c1-6(2)15-10(14)7-3-4-8-9(5-7)16-11(12)13-8/h3-6H,1-2H3,(H2,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.295 g/mol  logS: -3.42876  SlogP: 2.4437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357299  Sterimol/B1: 2.45448  Sterimol/B2: 3.16112  Sterimol/B3: 4.07191
  Sterimol/B4: 4.69333  Sterimol/L: 15.259 
 
 Surface and Volume Properties
  Accessible surface: 462.029  Positive charged surface: 275.178  Negative charged surface: 186.85  Volume: 215.375
  Hydrophobic surface: 281.104  Hydrophilic surface: 180.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.