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IFLAB-ZINC04276448

 MMsINC code: MMs02034956
Type: Neutral
Formula: C19H22N4O3S2
SMILES:   s1c2cc(S(=O)(=O)N(CCC)CCC)ccc2nc1NC(=O)c1ncccc1
InChI:   InChI=1/C19H22N4O3S2/c1-3-11-23(12-4-2)28(25,26)14-8-9-15-17(13-14)27-19(21-15)22-18(24)16-7-5-6-10-20-16/h5-10,13H,3-4,11-12H2,1-2H3,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.542 g/mol  logS: -4.50802  SlogP: 3.7543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424172  Sterimol/B1: 2.02444  Sterimol/B2: 2.72624  Sterimol/B3: 5.53802
  Sterimol/B4: 8.06375  Sterimol/L: 21.018 
 
 Surface and Volume Properties
  Accessible surface: 685.194  Positive charged surface: 408.405  Negative charged surface: 276.789  Volume: 378
  Hydrophobic surface: 497.818  Hydrophilic surface: 187.376
 
 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.