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OTAVA-ZINC05372663

 MMsINC code: MMs02593424
Type: Neutral
Formula: C22H21N3OS
SMILES:   S1\C(=C/c2c3c([nH]c2)cccc3)\C(=O)N=C1Nc1ccc(cc1)CCCC
InChI:   InChI=1/C22H21N3OS/c1-2-3-6-15-9-11-17(12-10-15)24-22-25-21(26)20(27-22)13-16-14-23-19-8-5-4-7-18(16)19/h4-5,7-14,23H,2-3,6H2,1H3,(H,24,25,26)/b20-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.496 g/mol  logS: -7.31877  SlogP: 5.59287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023313  Sterimol/B1: 2.48592  Sterimol/B2: 3.0691  Sterimol/B3: 4.23534
  Sterimol/B4: 6.67856  Sterimol/L: 21.6806 
 
 Surface and Volume Properties
  Accessible surface: 671.739  Positive charged surface: 390.784  Negative charged surface: 275.275  Volume: 365.375
  Hydrophobic surface: 499.347  Hydrophilic surface: 172.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.