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NCID-ZINC01715549

 MMsINC code: MMs02341375
Type: Neutral
Formula: C11H16N2O2S
SMILES:   S(=O)(=O)(N\N=C\C(C)(C)C)c1ccccc1
InChI:   InChI=1/C11H16N2O2S/c1-11(2,3)9-12-13-16(14,15)10-7-5-4-6-8-10/h4-9,13H,1-3H3/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.327 g/mol  logS: -2.35741  SlogP: 1.9968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146415  Sterimol/B1: 2.81612  Sterimol/B2: 3.07917  Sterimol/B3: 4.55455
  Sterimol/B4: 6.19952  Sterimol/L: 12.471 
 
 Surface and Volume Properties
  Accessible surface: 462.056  Positive charged surface: 266.396  Negative charged surface: 195.661  Volume: 228
  Hydrophobic surface: 312.139  Hydrophilic surface: 149.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.