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ENAMINE-ZINC05263548

 MMsINC code: MMs01604759
Type: Tautomer
Formula: C16H18FN3O3S2
SMILES:   S(CC(=O)N(C)C1CCS(=O)(=O)C1)c1nccn1-c1cc(F)ccc1
InChI:   InChI=1/C16H18FN3O3S2/c1-19(14-5-8-25(22,23)11-14)15(21)10-24-16-18-6-7-20(16)13-4-2-3-12(17)9-13/h2-4,6-7,9,14H,5,8,10-11H2,1H3/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.468 g/mol  logS: -4.15345  SlogP: 1.749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478273  Sterimol/B1: 3.36354  Sterimol/B2: 3.77651  Sterimol/B3: 4.00869
  Sterimol/B4: 6.62802  Sterimol/L: 17.5769 
 
 Surface and Volume Properties
  Accessible surface: 616.485  Positive charged surface: 348.603  Negative charged surface: 267.882  Volume: 328
  Hydrophobic surface: 456.322  Hydrophilic surface: 160.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01604758
ENAMINE-ZINC05263548