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ENAMINE-ZINC02626224

 MMsINC code: MMs01258954
Type: Neutral
Formula: C16H15ClN2O2S
SMILES:   Clc1cc(\N=C/2\SCCCN\2C(=O)c2occc2)ccc1C
InChI:   InChI=1/C16H15ClN2O2S/c1-11-5-6-12(10-13(11)17)18-16-19(7-3-9-22-16)15(20)14-4-2-8-21-14/h2,4-6,8,10H,3,7,9H2,1H3/b18-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.827 g/mol  logS: -5.77574  SlogP: 4.50822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186163  Sterimol/B1: 4.02907  Sterimol/B2: 4.77695  Sterimol/B3: 4.81424
  Sterimol/B4: 6.57357  Sterimol/L: 13.0422 
 
 Surface and Volume Properties
  Accessible surface: 524.517  Positive charged surface: 270.001  Negative charged surface: 254.517  Volume: 295.5
  Hydrophobic surface: 448.376  Hydrophilic surface: 76.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.