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AURORAFEINCHEMIE-ZINC03436900

 MMsINC code: MMs00456299
Type: Neutral
Formula: C22H21N3OS
SMILES:   S(CCC(NC(=O)c1c2c(ccc1)cccc2)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C22H21N3OS/c1-27-14-13-20(21-23-18-11-4-5-12-19(18)24-21)25-22(26)17-10-6-8-15-7-2-3-9-16(15)17/h2-12,20H,13-14H2,1H3,(H,23,24)(H,25,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.496 g/mol  logS: -6.62196  SlogP: 5.0358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483407  Sterimol/B1: 2.3658  Sterimol/B2: 2.51172  Sterimol/B3: 4.55819
  Sterimol/B4: 10.3023  Sterimol/L: 18.1915 
 
 Surface and Volume Properties
  Accessible surface: 645.955  Positive charged surface: 354.137  Negative charged surface: 280.883  Volume: 364.125
  Hydrophobic surface: 556.294  Hydrophilic surface: 89.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.