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NCID-ZINC04991514

 MMsINC code: MMs02425277
Type: Neutral
Formula: C13H14N2OS
SMILES:   S(=O)(NNc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C13H14N2OS/c1-11-7-9-13(10-8-11)17(16)15-14-12-5-3-2-4-6-12/h2-10,14-15H,1H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.334 g/mol  logS: -3.65005  SlogP: 2.63432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021191  Sterimol/B1: 2.53619  Sterimol/B2: 3.07572  Sterimol/B3: 3.80366
  Sterimol/B4: 5.32409  Sterimol/L: 15.727 
 
 Surface and Volume Properties
  Accessible surface: 480.691  Positive charged surface: 262.474  Negative charged surface: 218.216  Volume: 237.625
  Hydrophobic surface: 395.15  Hydrophilic surface: 85.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.