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ENAMINE-ZINC05638253

 MMsINC code: MMs01630703
Type: Neutral
Formula: C16H17ClN2O4S2
SMILES:   Clc1ccc(NC(=O)Cc2ccsc2)cc1S(=O)(=O)N1CCOCC1
InChI:   InChI=1/C16H17ClN2O4S2/c17-14-2-1-13(18-16(20)9-12-3-8-24-11-12)10-15(14)25(21,22)19-4-6-23-7-5-19/h1-3,8,10-11H,4-7,9H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.907 g/mol  logS: -4.00942  SlogP: 2.60357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730268  Sterimol/B1: 2.86252  Sterimol/B2: 3.4885  Sterimol/B3: 4.51181
  Sterimol/B4: 6.63184  Sterimol/L: 17.6876 
 
 Surface and Volume Properties
  Accessible surface: 601.02  Positive charged surface: 334.248  Negative charged surface: 266.772  Volume: 329.875
  Hydrophobic surface: 498.508  Hydrophilic surface: 102.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.