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ENAMINE-ZINC03225415

 MMsINC code: MMs01315756
Type: Neutral
Formula: C18H17ClN4O3S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCCC1)C(=O)Nc1cc2[nH]ncc2cc1
InChI:   InChI=1/C18H17ClN4O3S/c19-15-6-4-12(9-17(15)27(25,26)23-7-1-2-8-23)18(24)21-14-5-3-13-11-20-22-16(13)10-14/h3-6,9-11H,1-2,7-8H2,(H,20,22)(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.878 g/mol  logS: -4.83782  SlogP: 3.2531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696197  Sterimol/B1: 3.08257  Sterimol/B2: 4.11139  Sterimol/B3: 4.22214
  Sterimol/B4: 6.16565  Sterimol/L: 18.715 
 
 Surface and Volume Properties
  Accessible surface: 610.053  Positive charged surface: 349.076  Negative charged surface: 255.681  Volume: 341.75
  Hydrophobic surface: 455.893  Hydrophilic surface: 154.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.