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IFLAB-ZINC04570286

 MMsINC code: MMs02060543
Type: Neutral
Formula: C18H19N3O3S2
SMILES:   s1c(C)c(C)c(C#N)c1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChI:   InChI=1/C18H19N3O3S2/c1-12-13(2)25-18(16(12)11-19)20-17(22)14-5-7-15(8-6-14)26(23,24)21-9-3-4-10-21/h5-8H,3-4,9-10H2,1-2H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=69.1858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.5 g/mol  logS: -4.61061  SlogP: 3.27342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555994  Sterimol/B1: 3.74428  Sterimol/B2: 3.93545  Sterimol/B3: 4.67794
  Sterimol/B4: 5.76161  Sterimol/L: 18.229 
 
 Surface and Volume Properties
  Accessible surface: 634.482  Positive charged surface: 355.336  Negative charged surface: 279.147  Volume: 346.625
  Hydrophobic surface: 475.926  Hydrophilic surface: 158.556
 
 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.