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IFLAB-ZINC00937606

 MMsINC code: MMs01980674
Type: Neutral
Formula: C19H19N3O3S2
SMILES:   s1c2cc(S(=O)(=O)N3CCCC3)ccc2nc1NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C19H19N3O3S2/c1-13-4-6-14(7-5-13)18(23)21-19-20-16-9-8-15(12-17(16)26-19)27(24,25)22-10-2-3-11-22/h4-9,12H,2-3,10-11H2,1H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=57.3562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -5.58158  SlogP: 3.64152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043044  Sterimol/B1: 3.34017  Sterimol/B2: 3.66252  Sterimol/B3: 4.85015
  Sterimol/B4: 5.02851  Sterimol/L: 20.4053 
 
 Surface and Volume Properties
  Accessible surface: 652.913  Positive charged surface: 368.484  Negative charged surface: 284.429  Volume: 354.5
  Hydrophobic surface: 522.753  Hydrophilic surface: 130.16
 
 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.