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IBS-ZINC02380153

 MMsINC code: MMs01847876
Type: Neutral
Formula: C23H27N3O2S2
SMILES:   S\1C=C(N(CCCC)/C/1=N\c1ccccc1)c1cc(S(=O)(=O)N2CCCC2)ccc1
InChI:   InChI=1/C23H27N3O2S2/c1-2-3-16-26-22(18-29-23(26)24-20-11-5-4-6-12-20)19-10-9-13-21(17-19)30(27,28)25-14-7-8-15-25/h4-6,9-13,17-18H,2-3,7-8,14-16H2,1H3/b24-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.62 g/mol  logS: -5.79288  SlogP: 5.3061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148264  Sterimol/B1: 2.32609  Sterimol/B2: 4.83207  Sterimol/B3: 4.95576
  Sterimol/B4: 8.78278  Sterimol/L: 15.2624 
 
 Surface and Volume Properties
  Accessible surface: 655.212  Positive charged surface: 368.715  Negative charged surface: 286.497  Volume: 412
  Hydrophobic surface: 505.344  Hydrophilic surface: 149.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.