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ENAMINE-ZINC03272180

 MMsINC code: MMs01343204
Type: Neutral
Formula: C18H15ClFN3O2S
SMILES:   Clc1cc(NC(=O)COc2ncnc3sc4CCCCc4c23)ccc1F
InChI:   InChI=1/C18H15ClFN3O2S/c19-12-7-10(5-6-13(12)20)23-15(24)8-25-17-16-11-3-1-2-4-14(11)26-18(16)22-9-21-17/h5-7,9H,1-4,8H2,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.854 g/mol  logS: -7.02882  SlogP: 4.38004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266566  Sterimol/B1: 2.13918  Sterimol/B2: 4.11141  Sterimol/B3: 4.21469
  Sterimol/B4: 7.51658  Sterimol/L: 17.6259 
 
 Surface and Volume Properties
  Accessible surface: 609.069  Positive charged surface: 354.303  Negative charged surface: 249.474  Volume: 330.125
  Hydrophobic surface: 495.51  Hydrophilic surface: 113.559
 
 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.