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IBS-ZINC04879682

 MMsINC code: MMs01904465
Type: Neutral
Formula: C23H20N2O2S
SMILES:   s1cccc1C1Oc2c(C3N1N=C(C3)c1ccc(OCC=C)cc1)cccc2
InChI:   InChI=1/C23H20N2O2S/c1-2-13-26-17-11-9-16(10-12-17)19-15-20-18-6-3-4-7-21(18)27-23(25(20)24-19)22-8-5-14-28-22/h2-12,14,20,23H,1,13,15H2/t20-,23+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.491 g/mol  logS: -5.55722  SlogP: 5.7462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522301  Sterimol/B1: 3.60346  Sterimol/B2: 4.43  Sterimol/B3: 5.626
  Sterimol/B4: 5.84306  Sterimol/L: 19.5371 
 
 Surface and Volume Properties
  Accessible surface: 664.118  Positive charged surface: 367.592  Negative charged surface: 296.526  Volume: 369.875
  Hydrophobic surface: 564.993  Hydrophilic surface: 99.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.