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CHEMBRIDGE-ZINC00456128

 MMsINC code: MMs00620898
Type: Neutral
Formula: C11H10N2O2S
SMILES:   S1C(C)C(=O)N=C1NC(=O)c1ccccc1
InChI:   InChI=1/C11H10N2O2S/c1-7-9(14)12-11(16-7)13-10(15)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13,14,15)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.279 g/mol  logS: -3.92429  SlogP: 1.4343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020164  Sterimol/B1: 2.4135  Sterimol/B2: 3.435  Sterimol/B3: 3.61219
  Sterimol/B4: 4.35094  Sterimol/L: 14.7027 
 
 Surface and Volume Properties
  Accessible surface: 438.007  Positive charged surface: 225.021  Negative charged surface: 212.987  Volume: 207.875
  Hydrophobic surface: 263.371  Hydrophilic surface: 174.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.