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AURORAFEINCHEMIE-ZINC06664271

 MMsINC code: MMs00477318
Type: Neutral
Formula: C22H24N4OS
SMILES:   S(CCC(NC(=O)CCc1c2c([nH]c1)cccc2)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C22H24N4OS/c1-28-13-12-20(22-25-18-8-4-5-9-19(18)26-22)24-21(27)11-10-15-14-23-17-7-3-2-6-16(15)17/h2-9,14,20,23H,10-13H2,1H3,(H,24,27)(H,25,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.527 g/mol  logS: -4.97737  SlogP: 4.68287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646464  Sterimol/B1: 2.43207  Sterimol/B2: 4.02014  Sterimol/B3: 4.23837
  Sterimol/B4: 10.4297  Sterimol/L: 19.1932 
 
 Surface and Volume Properties
  Accessible surface: 695.661  Positive charged surface: 411.913  Negative charged surface: 279.727  Volume: 382.875
  Hydrophobic surface: 547.87  Hydrophilic surface: 147.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.