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IFLAB-ZINC04517924

 MMsINC code: MMs02057339
Type: Neutral
Formula: C18H17N3O4S2
SMILES:   s1c2c(CCN(C2)C(=O)C)c(C#N)c1NC(=O)c1cc(S(=O)(=O)C)ccc1
InChI:   InChI=1/C18H17N3O4S2/c1-11(22)21-7-6-14-15(9-19)18(26-16(14)10-21)20-17(23)12-4-3-5-13(8-12)27(2,24)25/h3-5,8H,6-7,10H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=85.3679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.483 g/mol  logS: -4.19579  SlogP: 2.44655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255075  Sterimol/B1: 2.05091  Sterimol/B2: 2.33792  Sterimol/B3: 4.17332
  Sterimol/B4: 8.53996  Sterimol/L: 18.5531 
 
 Surface and Volume Properties
  Accessible surface: 629.954  Positive charged surface: 332.554  Negative charged surface: 297.401  Volume: 344.5
  Hydrophobic surface: 426.339  Hydrophilic surface: 203.615
 
 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.