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IFLAB-ZINC04346957

 MMsINC code: MMs02045606
Type: Neutral
Formula: C18H19N3O3S2
SMILES:   s1c(nc(C)c1CCNS(=O)(=O)c1ccc(OC)cc1)-c1cccnc1
InChI:   InChI=1/C18H19N3O3S2/c1-13-17(25-18(21-13)14-4-3-10-19-12-14)9-11-20-26(22,23)16-7-5-15(24-2)6-8-16/h3-8,10,12,20H,9,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.5 g/mol  logS: -3.86607  SlogP: 3.04309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722625  Sterimol/B1: 2.36136  Sterimol/B2: 2.47263  Sterimol/B3: 4.96233
  Sterimol/B4: 9.52736  Sterimol/L: 16.387 
 
 Surface and Volume Properties
  Accessible surface: 649.785  Positive charged surface: 411.249  Negative charged surface: 238.537  Volume: 348.25
  Hydrophobic surface: 523.913  Hydrophilic surface: 125.872
 
 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.