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IFLAB-ZINC04121377

 MMsINC code: MMs02019230
Type: Neutral
Formula: C19H22N4O3S2
SMILES:   s1c2cc(ccc2nc1NNC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)C
InChI:   InChI=1/C19H22N4O3S2/c1-4-23(5-2)28(25,26)15-9-7-14(8-10-15)18(24)21-22-19-20-16-11-6-13(3)12-17(16)27-19/h6-12H,4-5H2,1-3H3,(H,20,22)(H,21,24)

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Potential Energy
Epot(MMFF94)=67.6235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.542 g/mol  logS: -5.38091  SlogP: 3.39212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249223  Sterimol/B1: 2.39752  Sterimol/B2: 2.51771  Sterimol/B3: 5.35683
  Sterimol/B4: 7.60699  Sterimol/L: 21.424 
 
 Surface and Volume Properties
  Accessible surface: 685.903  Positive charged surface: 379.585  Negative charged surface: 306.318  Volume: 377.75
  Hydrophobic surface: 495.584  Hydrophilic surface: 190.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.