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ENAMINE-ZINC02630255

 MMsINC code: MMs01261708
Type: Neutral
Formula: C18H19N5O4S3
SMILES:   s1cccc1-c1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[nH]n1
InChI:   InChI=1/C18H19N5O4S3/c24-16(12-29-18-20-17(21-22-18)15-2-1-11-28-15)19-13-3-5-14(6-4-13)30(25,26)23-7-9-27-10-8-23/h1-6,11H,7-10,12H2,(H,19,24)(H,20,21,22)

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Potential Energy
Epot(MMFF94)=93.3895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.579 g/mol  logS: -6.1162  SlogP: 2.2849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243387  Sterimol/B1: 3.40319  Sterimol/B2: 3.54621  Sterimol/B3: 4.77859
  Sterimol/B4: 6.77736  Sterimol/L: 22.4463 
 
 Surface and Volume Properties
  Accessible surface: 712.829  Positive charged surface: 415.464  Negative charged surface: 297.366  Volume: 388.25
  Hydrophobic surface: 487.329  Hydrophilic surface: 225.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.