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NCID-ZINC01758339

 MMsINC code: MMs02365905
Type: Neutral
Formula: C12H12N2O3S
SMILES:   S(=O)(=O)(Nc1ccccc1O)c1ccc(N)cc1
InChI:   InChI=1/C12H12N2O3S/c13-9-5-7-10(8-6-9)18(16,17)14-11-3-1-2-4-12(11)15/h1-8,14-15H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.305 g/mol  logS: -2.40565  SlogP: 1.7752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234386  Sterimol/B1: 2.81385  Sterimol/B2: 3.35754  Sterimol/B3: 4.97482
  Sterimol/B4: 6.66641  Sterimol/L: 11.4468 
 
 Surface and Volume Properties
  Accessible surface: 450.251  Positive charged surface: 249.186  Negative charged surface: 201.065  Volume: 228
  Hydrophobic surface: 265.366  Hydrophilic surface: 184.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.