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PUBCHEM-ZINC03267323

 MMsINC code: MMs03010455
Type: Neutral
Formula: C20H20N4O3S2
SMILES:   s1c(nnc1SCC(=O)NCc1ccc(cc1)C(OC)=O)Nc1ccc(cc1)C
InChI:   InChI=1/C20H20N4O3S2/c1-13-3-9-16(10-4-13)22-19-23-24-20(29-19)28-12-17(25)21-11-14-5-7-15(8-6-14)18(26)27-2/h3-10H,11-12H2,1-2H3,(H,21,25)(H,22,23)

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Potential Energy
Epot(MMFF94)=77.1848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.537 g/mol  logS: -7.36267  SlogP: 4.05162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204679  Sterimol/B1: 2.19516  Sterimol/B2: 3.64088  Sterimol/B3: 3.83119
  Sterimol/B4: 9.30649  Sterimol/L: 22.5499 
 
 Surface and Volume Properties
  Accessible surface: 745.087  Positive charged surface: 437.022  Negative charged surface: 308.064  Volume: 388.75
  Hydrophobic surface: 551.835  Hydrophilic surface: 193.252
 
 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.