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CHEMDIV-ZINC02721045

 MMsINC code: MMs00886085
Type: Neutral
Formula: C22H25N3O3S2
SMILES:   S(CCNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H25N3O3S2/c26-22(23-12-15-29-21-16-24-20-7-3-2-6-19(20)21)17-8-10-18(11-9-17)30(27,28)25-13-4-1-5-14-25/h2-3,6-11,16,24H,1,4-5,12-15H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.592 g/mol  logS: -5.30436  SlogP: 3.8646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224232  Sterimol/B1: 2.93732  Sterimol/B2: 4.8721  Sterimol/B3: 5.12724
  Sterimol/B4: 5.14484  Sterimol/L: 23.2925 
 
 Surface and Volume Properties
  Accessible surface: 733.076  Positive charged surface: 433.596  Negative charged surface: 293.636  Volume: 407
  Hydrophobic surface: 557.581  Hydrophilic surface: 175.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.