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ENAMINE-ZINC05120182

 MMsINC code: MMs01589414
Type: Neutral
Formula: C15H16ClFN2O3S2
SMILES:   Clc1cc(S(=O)(=O)N(CC(=O)NCc2sccc2)CC)ccc1F
InChI:   InChI=1/C15H16ClFN2O3S2/c1-2-19(10-15(20)18-9-11-4-3-7-23-11)24(21,22)12-5-6-14(17)13(16)8-12/h3-8H,2,9-10H2,1H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.887 g/mol  logS: -4.40206  SlogP: 3.134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671081  Sterimol/B1: 2.26676  Sterimol/B2: 2.49336  Sterimol/B3: 5.40435
  Sterimol/B4: 7.39516  Sterimol/L: 18.0591 
 
 Surface and Volume Properties
  Accessible surface: 598.766  Positive charged surface: 267.278  Negative charged surface: 331.488  Volume: 321.875
  Hydrophobic surface: 479.209  Hydrophilic surface: 119.557
 
 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.