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CHEMDIV-ZINC04971982

 MMsINC code: MMs00976709
Type: Neutral
Formula: C19H20N4O3S2
SMILES:   s1cc(nc1NC(=O)C1CCN(S(=O)(=O)c2c3ncccc3ccc2)CC1)C
InChI:   InChI=1/C19H20N4O3S2/c1-13-12-27-19(21-13)22-18(24)15-7-10-23(11-8-15)28(25,26)16-6-2-4-14-5-3-9-20-17(14)16/h2-6,9,12,15H,7-8,10-11H2,1H3,(H,21,22,24)

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Potential Energy
Epot(MMFF94)=53.3208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -3.97703  SlogP: 3.03912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438902  Sterimol/B1: 2.51559  Sterimol/B2: 4.09901  Sterimol/B3: 5.45106
  Sterimol/B4: 5.53417  Sterimol/L: 19.4838 
 
 Surface and Volume Properties
  Accessible surface: 647.003  Positive charged surface: 383.833  Negative charged surface: 257.785  Volume: 362.25
  Hydrophobic surface: 524.032  Hydrophilic surface: 122.971
 
 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.