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CHEMBRIDGE-ZINC04755629

 MMsINC code: MMs00785113
Type: Neutral
Formula: C20H19N3O5S
SMILES:   S1\C(\NC(=O)C1CC(O)=O)=N\N=C\c1cc(OCc2ccccc2)c(OC)cc1
InChI:   InChI=1/C20H19N3O5S/c1-27-15-8-7-14(9-16(15)28-12-13-5-3-2-4-6-13)11-21-23-20-22-19(26)17(29-20)10-18(24)25/h2-9,11,17H,10,12H2,1H3,(H,24,25)(H,22,23,26)/b21-11+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.454 g/mol  logS: -5.19543  SlogP: 2.9368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252005  Sterimol/B1: 2.09197  Sterimol/B2: 3.44434  Sterimol/B3: 3.87456
  Sterimol/B4: 8.37715  Sterimol/L: 22.4994 
 
 Surface and Volume Properties
  Accessible surface: 711.434  Positive charged surface: 428.024  Negative charged surface: 283.41  Volume: 369.5
  Hydrophobic surface: 453.943  Hydrophilic surface: 257.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs00785114
CHEMBRIDGE-ZINC04755629