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IFLAB-ZINC04358690

 MMsINC code: MMs02047212
Type: Neutral
Formula: C20H19FN2O2S
SMILES:   s1c(nc(C)c1CCNC(=O)c1ccc(OC)cc1)-c1ccc(F)cc1
InChI:   InChI=1/C20H19FN2O2S/c1-13-18(26-20(23-13)15-3-7-16(21)8-4-15)11-12-22-19(24)14-5-9-17(25-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.448 g/mol  logS: -5.72734  SlogP: 4.23869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388461  Sterimol/B1: 2.18796  Sterimol/B2: 3.82026  Sterimol/B3: 3.8623
  Sterimol/B4: 7.21713  Sterimol/L: 22.3229 
 
 Surface and Volume Properties
  Accessible surface: 650.371  Positive charged surface: 382.055  Negative charged surface: 268.316  Volume: 346
  Hydrophobic surface: 581.322  Hydrophilic surface: 69.049
 
 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.