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IFLAB-ZINC04570285

 MMsINC code: MMs02060542
Type: Neutral
Formula: C18H19N3O4S2
SMILES:   s1c(C)c(C)c(C#N)c1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChI:   InChI=1/C18H19N3O4S2/c1-12-13(2)26-18(16(12)11-19)20-17(22)14-3-5-15(6-4-14)27(23,24)21-7-9-25-10-8-21/h3-6H,7-10H2,1-2H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=92.1709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.499 g/mol  logS: -4.34971  SlogP: 2.50982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344015  Sterimol/B1: 3.1725  Sterimol/B2: 3.97666  Sterimol/B3: 4.38022
  Sterimol/B4: 5.73706  Sterimol/L: 18.7919 
 
 Surface and Volume Properties
  Accessible surface: 641.817  Positive charged surface: 374.274  Negative charged surface: 267.544  Volume: 354.875
  Hydrophobic surface: 475.344  Hydrophilic surface: 166.473
 
 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.