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ENAMINE-ZINC03405273

 MMsINC code: MMs01422327
Type: Neutral
Formula: C18H19N3O3S2
SMILES:   s1ccc(C#N)c1NC(=O)c1cc(S(=O)(=O)N2CC(CCC2)C)ccc1
InChI:   InChI=1/C18H19N3O3S2/c1-13-4-3-8-21(12-13)26(23,24)16-6-2-5-14(10-16)17(22)20-18-15(11-19)7-9-25-18/h2,5-7,9-10,13H,3-4,8,12H2,1H3,(H,20,22)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=62.2106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.5 g/mol  logS: -4.54029  SlogP: 3.29268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490783  Sterimol/B1: 2.4949  Sterimol/B2: 4.5999  Sterimol/B3: 5.53434
  Sterimol/B4: 5.58269  Sterimol/L: 18.5498 
 
 Surface and Volume Properties
  Accessible surface: 626.745  Positive charged surface: 340.587  Negative charged surface: 286.157  Volume: 345.875
  Hydrophobic surface: 444.72  Hydrophilic surface: 182.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.