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ENAMINE-ZINC03399007

 MMsINC code: MMs01418849
Type: Neutral
Formula: C18H18ClFN2O4S
SMILES:   Clc1c2c(sc1C(OCC(=O)NCCCN1CCCC1=O)=O)cc(F)cc2
InChI:   InChI=1/C18H18ClFN2O4S/c19-16-12-5-4-11(20)9-13(12)27-17(16)18(25)26-10-14(23)21-6-2-8-22-7-1-3-15(22)24/h4-5,9H,1-3,6-8,10H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.869 g/mol  logS: -5.12268  SlogP: 2.9793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153633  Sterimol/B1: 3.33456  Sterimol/B2: 4.06629  Sterimol/B3: 4.40199
  Sterimol/B4: 4.94229  Sterimol/L: 22.4226 
 
 Surface and Volume Properties
  Accessible surface: 675.597  Positive charged surface: 382.108  Negative charged surface: 287.953  Volume: 353.25
  Hydrophobic surface: 549.701  Hydrophilic surface: 125.896
 
 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.