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ENAMINE-ZINC00536294

 MMsINC code: MMs01232764
Type: Neutral
Formula: C13H11F2N3O2S
SMILES:   S(C(F)F)c1ccc(cc1)-c1oc(cc1)\C=N\NC(=O)N
InChI:   InChI=1/C13H11F2N3O2S/c14-12(15)21-10-4-1-8(2-5-10)11-6-3-9(20-11)7-17-18-13(16)19/h1-7,12H,(H3,16,18,19)/b17-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.312 g/mol  logS: -4.96948  SlogP: 3.6834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00457573  Sterimol/B1: 2.63466  Sterimol/B2: 2.64248  Sterimol/B3: 3.47249
  Sterimol/B4: 6.26148  Sterimol/L: 17.8839 
 
 Surface and Volume Properties
  Accessible surface: 529.404  Positive charged surface: 271.992  Negative charged surface: 257.412  Volume: 260.625
  Hydrophobic surface: 246.079  Hydrophilic surface: 283.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.