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ASINEX-ZINC00240254

 MMsINC code: MMs00096995
Type: Neutral
Formula: C12H12FN3O2S
SMILES:   S1C(N(N=C1NC(=O)C)C(=O)C)c1ccccc1F
InChI:   InChI=1/C12H12FN3O2S/c1-7(17)14-12-15-16(8(2)18)11(19-12)9-5-3-4-6-10(9)13/h3-6,11H,1-2H3,(H,14,15,17)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.311 g/mol  logS: -3.5787  SlogP: 1.9222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123525  Sterimol/B1: 2.90766  Sterimol/B2: 3.48082  Sterimol/B3: 4.45118
  Sterimol/B4: 6.42281  Sterimol/L: 13.9322 
 
 Surface and Volume Properties
  Accessible surface: 474.679  Positive charged surface: 254.314  Negative charged surface: 220.365  Volume: 242.75
  Hydrophobic surface: 338.16  Hydrophilic surface: 136.519
 
 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.