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ENAMINE-ZINC06651599

 MMsINC code: MMs01692292
Type: Neutral
Formula: C16H14FN3O2S2
SMILES:   s1c2c(ncnc2NC2CCS(=O)(=O)C2)cc1-c1ccc(F)cc1
InChI:   InChI=1/C16H14FN3O2S2/c17-11-3-1-10(2-4-11)14-7-13-15(23-14)16(19-9-18-13)20-12-5-6-24(21,22)8-12/h1-4,7,9,12H,5-6,8H2,(H,18,19,20)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.437 g/mol  logS: -5.01663  SlogP: 3.0964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282146  Sterimol/B1: 3.03497  Sterimol/B2: 3.48175  Sterimol/B3: 3.726
  Sterimol/B4: 7.21581  Sterimol/L: 17.7369 
 
 Surface and Volume Properties
  Accessible surface: 565.218  Positive charged surface: 293.89  Negative charged surface: 271.329  Volume: 300
  Hydrophobic surface: 411.142  Hydrophilic surface: 154.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.