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AURORAFEINCHEMIE-ZINC06565018

 MMsINC code: MMs00477058
Type: Neutral
Formula: C22H20N4OS
SMILES:   S(C)c1ncccc1C(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H20N4OS/c1-28-22-16(10-7-13-23-22)21(27)26-19(14-15-8-3-2-4-9-15)20-24-17-11-5-6-12-18(17)25-20/h2-13,19H,14H2,1H3,(H,24,25)(H,26,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.495 g/mol  logS: -5.45432  SlogP: 4.48907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061444  Sterimol/B1: 2.04794  Sterimol/B2: 5.18451  Sterimol/B3: 5.23843
  Sterimol/B4: 7.10371  Sterimol/L: 17.188 
 
 Surface and Volume Properties
  Accessible surface: 635.136  Positive charged surface: 394.773  Negative charged surface: 240.362  Volume: 369.625
  Hydrophobic surface: 562.807  Hydrophilic surface: 72.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.