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ANALYTICONDISCOVERY-ZINC04260678

 MMsINC code: MMs00034692
Type: Neutral
Formula: C19H18ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)N2C3C(NC(=O)N(C3=O)c3ccc(cc3)C)CC2)cc1
InChI:   InChI=1/C19H18ClN3O4S/c1-12-2-6-14(7-3-12)23-18(24)17-16(21-19(23)25)10-11-22(17)28(26,27)15-8-4-13(20)5-9-15/h2-9,16-17H,10-11H2,1H3,(H,21,25)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.889 g/mol  logS: -5.12507  SlogP: 2.53642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164428  Sterimol/B1: 3.37598  Sterimol/B2: 4.60548  Sterimol/B3: 6.64812
  Sterimol/B4: 6.89217  Sterimol/L: 14.5043 
 
 Surface and Volume Properties
  Accessible surface: 611.171  Positive charged surface: 327.592  Negative charged surface: 283.579  Volume: 353.625
  Hydrophobic surface: 487.029  Hydrophilic surface: 124.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.