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AURORAFEINCHEMIE-ZINC06664301

 MMsINC code: MMs00477334
Type: Neutral
Formula: C23H21N3OS
SMILES:   S(C(C(=O)NC(C)c1[nH]c2c(n1)cccc2)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H21N3OS/c1-16(22-25-19-14-8-9-15-20(19)26-22)24-23(27)21(17-10-4-2-5-11-17)28-18-12-6-3-7-13-18/h2-16,21H,1H3,(H,24,27)(H,25,26)/t16-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.507 g/mol  logS: -6.69338  SlogP: 5.4647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121933  Sterimol/B1: 2.90109  Sterimol/B2: 3.83561  Sterimol/B3: 5.73783
  Sterimol/B4: 7.24772  Sterimol/L: 18.2413 
 
 Surface and Volume Properties
  Accessible surface: 670.772  Positive charged surface: 377.164  Negative charged surface: 293.607  Volume: 376.875
  Hydrophobic surface: 556.419  Hydrophilic surface: 114.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.