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ENAMINE-ZINC03610093

 MMsINC code: MMs01523700
Type: Neutral
Formula: C19H20ClN3O5S
SMILES:   Clc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccc(S(=O)(=O)N2CC(CCC2)C)cc1
InChI:   InChI=1/C19H20ClN3O5S/c1-13-3-2-10-22(12-13)29(27,28)16-7-5-15(6-8-16)21-19(24)14-4-9-17(20)18(11-14)23(25)26/h4-9,11,13H,2-3,10,12H2,1H3,(H,21,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.904 g/mol  logS: -5.74887  SlogP: 3.9211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477671  Sterimol/B1: 2.33597  Sterimol/B2: 2.6918  Sterimol/B3: 5.32334
  Sterimol/B4: 6.7994  Sterimol/L: 20.0295 
 
 Surface and Volume Properties
  Accessible surface: 660.009  Positive charged surface: 331.164  Negative charged surface: 328.846  Volume: 367.375
  Hydrophobic surface: 476.975  Hydrophilic surface: 183.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.