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IFLAB-ZINC02692473

 MMsINC code: MMs01994035
Type: Neutral
Formula: C18H19N3O4S2
SMILES:   s1ccc(C#N)c1NC(=O)c1ccc(S(=O)(=O)N2CC(OC(C2)C)C)cc1
InChI:   InChI=1/C18H19N3O4S2/c1-12-10-21(11-13(2)25-12)27(23,24)16-5-3-14(4-6-16)17(22)20-18-15(9-19)7-8-26-18/h3-8,12-13H,10-11H2,1-2H3,(H,20,22)/t12-,13+

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Potential Energy
Epot(MMFF94)=89.2191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.499 g/mol  logS: -4.53027  SlogP: 2.66998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537964  Sterimol/B1: 2.50544  Sterimol/B2: 3.01663  Sterimol/B3: 5.31399
  Sterimol/B4: 7.25877  Sterimol/L: 18.5956 
 
 Surface and Volume Properties
  Accessible surface: 646.169  Positive charged surface: 346.805  Negative charged surface: 299.364  Volume: 355.125
  Hydrophobic surface: 433.61  Hydrophilic surface: 212.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.