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MAYBRIDGE-ZINC00129235

MMsINC code: MMs02136891

Type: Neutral
Formula: C9H10N2O2S
SMILES:   s1cccc1C1=NN(CO)C(=O)CC1
InChI:   InChI=1/C9H10N2O2S/c12-6-11-9(13)4-3-7(10-11)8-2-1-5-14-8/h1-2,5,12H,3-4,6H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=40.7245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.257 g/mol  logS: -1.18537  SlogP: 1.0244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519473  Sterimol/B1: 2.72375  Sterimol/B2: 2.73844  Sterimol/B3: 3.14252
  Sterimol/B4: 5.59716  Sterimol/L: 12.1385 
 
 Surface and Volume Properties
  Accessible surface: 398.795  Positive charged surface: 222.299  Negative charged surface: 176.496  Volume: 186.375
  Hydrophobic surface: 283.266  Hydrophilic surface: 115.529
 
 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.