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IBS-ZINC04939542

 MMsINC code: MMs01908564
Type: Neutral
Formula: C22H25N3O2S
SMILES:   S1\C(=N/N=C/c2ccccc2)\N(Cc2ccc(OC)cc2)C(=O)C1CCCC
InChI:   InChI=1/C22H25N3O2S/c1-3-4-10-20-21(26)25(16-18-11-13-19(27-2)14-12-18)22(28-20)24-23-15-17-8-6-5-7-9-17/h5-9,11-15,20H,3-4,10,16H2,1-2H3/b23-15+,24-22+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -6.72072  SlogP: 4.9859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653229  Sterimol/B1: 3.31403  Sterimol/B2: 4.29032  Sterimol/B3: 5.04008
  Sterimol/B4: 8.38436  Sterimol/L: 18.3736 
 
 Surface and Volume Properties
  Accessible surface: 684.824  Positive charged surface: 445.315  Negative charged surface: 239.509  Volume: 387.5
  Hydrophobic surface: 544.928  Hydrophilic surface: 139.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.