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ASINEX-ZINC04992615

MMsINC code: MMs00424720

Type: Neutral
Formula: C12H12N2O3S
SMILES:   S1CC(NC1c1ccccc1OCC#N)C(O)=O
InChI:   InChI=1/C12H12N2O3S/c13-5-6-17-10-4-2-1-3-8(10)11-14-9(7-18-11)12(15)16/h1-4,9,11,14H,6-7H2,(H,15,16)/t9-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.8943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.305 g/mol  logS: -2.57042  SlogP: 1.47268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533285  Sterimol/B1: 2.55956  Sterimol/B2: 2.99601  Sterimol/B3: 3.40862
  Sterimol/B4: 9.2347  Sterimol/L: 12.8633 
 
 Surface and Volume Properties
  Accessible surface: 469.515  Positive charged surface: 275.077  Negative charged surface: 194.437  Volume: 235.125
  Hydrophobic surface: 250.921  Hydrophilic surface: 218.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00424721
ASINEX-ZINC04992615