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ENAMINE-ZINC03313113

 MMsINC code: MMs01365192
Type: Neutral
Formula: C16H21ClN2O5S
SMILES:   Clc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)NCC(OC)=O)cc1C
InChI:   InChI=1/C16H21ClN2O5S/c1-10-8-14(11(2)7-12(10)17)25(22,23)19-6-4-5-13(19)16(21)18-9-15(20)24-3/h7-8,13H,4-6,9H2,1-3H3,(H,18,21)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.872 g/mol  logS: -3.48679  SlogP: 1.39914  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0810304  Sterimol/B1: 1.969  Sterimol/B2: 3.47498  Sterimol/B3: 4.56861
  Sterimol/B4: 9.69622  Sterimol/L: 17.3523 
 
 Surface and Volume Properties
  Accessible surface: 609.2  Positive charged surface: 373.561  Negative charged surface: 235.638  Volume: 336
  Hydrophobic surface: 486.862  Hydrophilic surface: 122.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.