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ENAMINE-ZINC03390620

MMsINC code: MMs01413251

Type: Neutral
Formula: C18H18ClN3O5S
SMILES:   Clc1ncccc1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1
InChI:   InChI=1/C18H18ClN3O5S/c19-17-15(7-4-8-20-17)21-16(23)12-27-18(24)13-5-3-6-14(11-13)28(25,26)22-9-1-2-10-22/h3-8,11H,1-2,9-10,12H2,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.8024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.877 g/mol  logS: -4.01639  SlogP: 2.315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526827  Sterimol/B1: 2.51936  Sterimol/B2: 3.74556  Sterimol/B3: 4.73058
  Sterimol/B4: 7.01293  Sterimol/L: 20.3916 
 
 Surface and Volume Properties
  Accessible surface: 669.413  Positive charged surface: 382.947  Negative charged surface: 286.466  Volume: 357.125
  Hydrophobic surface: 510.61  Hydrophilic surface: 158.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.