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PUBCHEM-ZINC00922601

 MMsINC code: MMs02743100
Type: Neutral
Formula: C21H25N3O4S2
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(S(=O)(=O)NCc2cc3c([nH]c(C)c3C)cc2)cc
1
InChI:   InChI=1/C21H25N3O4S2/c1-15-16(2)23-21-10-5-17(13-20(15)21)14-22-29(25,26)18-6-8-19(9-7-18)30(27,28)24-11-3-4-12-24/h5-10,13,22-23H,3-4,11-12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.58 g/mol  logS: -4.22046  SlogP: 3.31414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409542  Sterimol/B1: 2.16744  Sterimol/B2: 4.07061  Sterimol/B3: 4.35634
  Sterimol/B4: 8.12003  Sterimol/L: 21.0581 
 
 Surface and Volume Properties
  Accessible surface: 720.464  Positive charged surface: 419.226  Negative charged surface: 295.433  Volume: 401.125
  Hydrophobic surface: 548.208  Hydrophilic surface: 172.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.