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CHEMDIV-ZINC05067955

 MMsINC code: MMs00986759
Type: Neutral
Formula: C19H22N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(C(C)C)C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C19H22N4O3S2/c1-12(2)17(19(24)20-11-14-9-7-13(3)8-10-14)23-28(25,26)16-6-4-5-15-18(16)22-27-21-15/h4-10,12,17,23H,11H2,1-3H3,(H,20,24)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=64.4907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.542 g/mol  logS: -4.87775  SlogP: 2.88542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109818  Sterimol/B1: 3.59321  Sterimol/B2: 3.79414  Sterimol/B3: 5.23331
  Sterimol/B4: 7.02139  Sterimol/L: 17.5844 
 
 Surface and Volume Properties
  Accessible surface: 645.476  Positive charged surface: 374.01  Negative charged surface: 271.466  Volume: 370.5
  Hydrophobic surface: 433.563  Hydrophilic surface: 211.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.