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AURORAFEINCHEMIE-ZINC06024983

 MMsINC code: MMs00476683
Type: Neutral
Formula: C21H22N4OS
SMILES:   S(CCC(NC(=O)Cc1c2c([nH]c1)cccc2)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C21H22N4OS/c1-27-11-10-19(21-24-17-8-4-5-9-18(17)25-21)23-20(26)12-14-13-22-16-7-3-2-6-15(14)16/h2-9,13,19,22H,10-12H2,1H3,(H,23,26)(H,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.5 g/mol  logS: -5.09545  SlogP: 4.29277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674977  Sterimol/B1: 2.56371  Sterimol/B2: 3.07807  Sterimol/B3: 4.31729
  Sterimol/B4: 10.827  Sterimol/L: 18.1607 
 
 Surface and Volume Properties
  Accessible surface: 660.032  Positive charged surface: 388.901  Negative charged surface: 268.071  Volume: 365.875
  Hydrophobic surface: 524.65  Hydrophilic surface: 135.382
 
 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.