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SIAL-ZINC04517301

 MMsINC code: MMs03916335
Type: Neutral
Formula: C23H23N3O4S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1c2c(ccc1)c(N(C)C)c
cc2
InChI:   InChI=1/C23H23N3O4S/c1-26(2)21-11-5-9-18-17(21)8-6-12-22(18)31(29,30)25-20(23(27)28)13-15-14-24-19-10-4-3-7-16(15)19/h3-12,14,20,24-25H,13H2,1-2H3,(H,27,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.52 g/mol  logS: -5.14326  SlogP: 3.36127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105113  Sterimol/B1: 2.72077  Sterimol/B2: 4.2705  Sterimol/B3: 5.46176
  Sterimol/B4: 5.59777  Sterimol/L: 17.6817 
 
 Surface and Volume Properties
  Accessible surface: 648.684  Positive charged surface: 418.881  Negative charged surface: 223.948  Volume: 397.75
  Hydrophobic surface: 494.149  Hydrophilic surface: 154.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03916336
SIAL-ZINC04517301