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ENAMINE-ZINC03517007

 MMsINC code: MMs01486684
Type: Neutral
Formula: C19H19N3O3S2
SMILES:   s1c2c(nc1NC(=O)c1cc(S(=O)(=O)N3CCCCC3)ccc1)cccc2
InChI:   InChI=1/C19H19N3O3S2/c23-18(21-19-20-16-9-2-3-10-17(16)26-19)14-7-6-8-15(13-14)27(24,25)22-11-4-1-5-12-22/h2-3,6-10,13H,1,4-5,11-12H2,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=52.0414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -5.30943  SlogP: 3.7232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304009  Sterimol/B1: 2.93536  Sterimol/B2: 4.37245  Sterimol/B3: 4.8406
  Sterimol/B4: 6.27814  Sterimol/L: 19.6049 
 
 Surface and Volume Properties
  Accessible surface: 638.42  Positive charged surface: 364.252  Negative charged surface: 274.168  Volume: 352.375
  Hydrophobic surface: 506.501  Hydrophilic surface: 131.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.