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PUBCHEM-ZINC03965082

 MMsINC code: MMs03085991
Type: Neutral
Formula: C14H16FN3O3S
SMILES:   S=C(NCC1OC(=O)N(C1)c1cc(F)c(N(C=O)C)cc1)C
InChI:   InChI=1/C14H16FN3O3S/c1-9(22)16-6-11-7-18(14(20)21-11)10-3-4-13(12(15)5-10)17(2)8-19/h3-5,8,11H,6-7H2,1-2H3,(H,16,22)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.364 g/mol  logS: -3.40889  SlogP: 1.6804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047163  Sterimol/B1: 3.55246  Sterimol/B2: 3.93144  Sterimol/B3: 4.07083
  Sterimol/B4: 4.19086  Sterimol/L: 17.9583 
 
 Surface and Volume Properties
  Accessible surface: 554.792  Positive charged surface: 337.344  Negative charged surface: 217.448  Volume: 285.125
  Hydrophobic surface: 363.472  Hydrophilic surface: 191.32
 
 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.