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IFLAB-ZINC04276268

 MMsINC code: MMs02034860
Type: Neutral
Formula: C18H21N3O3S2
SMILES:   s1ccc(C#N)c1NC(=O)c1ccc(S(=O)(=O)N(CCC)CCC)cc1
InChI:   InChI=1/C18H21N3O3S2/c1-3-10-21(11-4-2)26(23,24)16-7-5-14(6-8-16)17(22)20-18-15(13-19)9-12-25-18/h5-9,12H,3-4,10-11H2,1-2H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.516 g/mol  logS: -4.64233  SlogP: 3.68278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574492  Sterimol/B1: 2.00125  Sterimol/B2: 2.61661  Sterimol/B3: 5.48666
  Sterimol/B4: 8.061  Sterimol/L: 18.6915 
 
 Surface and Volume Properties
  Accessible surface: 645.812  Positive charged surface: 349.224  Negative charged surface: 296.588  Volume: 358.25
  Hydrophobic surface: 442.334  Hydrophilic surface: 203.478
 
 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.