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CHEMBLOCK-ZINC00716918

 MMsINC code: MMs00507951
Type: Neutral
Formula: C20H20N4O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N\N=C/1\c2c(NC\1=O)cccc2)c1ccccc1
InChI:   InChI=1/C20H20N4O4S/c25-19(23-22-18-16-8-4-5-9-17(16)21-20(18)26)14-10-12-24(13-11-14)29(27,28)15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,23,25)(H,21,22,26)

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Potential Energy
Epot(MMFF94)=87.9632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.47 g/mol  logS: -4.43674  SlogP: 1.5599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891119  Sterimol/B1: 2.56295  Sterimol/B2: 3.52059  Sterimol/B3: 4.9496
  Sterimol/B4: 7.83124  Sterimol/L: 17.9461 
 
 Surface and Volume Properties
  Accessible surface: 657.083  Positive charged surface: 374.953  Negative charged surface: 282.13  Volume: 364.25
  Hydrophobic surface: 468.549  Hydrophilic surface: 188.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.