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PUBCHEM-ZINC00908182

 MMsINC code: MMs02742741
Type: Neutral
Formula: C23H21N3O6S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1o
ccc1
InChI:   InChI=1/C23H21N3O6S/c1-25(2)33(30,31)17-9-7-16(8-10-17)21(27)19-20(18-6-4-12-32-18)26(23(29)22(19)28)14-15-5-3-11-24-13-15/h3-13,19-20H,14H2,1-2H3/t19-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=71.2426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.502 g/mol  logS: -3.93583  SlogP: 2.4385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931378  Sterimol/B1: 3.4454  Sterimol/B2: 5.53283  Sterimol/B3: 6.13772
  Sterimol/B4: 6.551  Sterimol/L: 17.4047 
 
 Surface and Volume Properties
  Accessible surface: 711.945  Positive charged surface: 420.219  Negative charged surface: 291.726  Volume: 411.125
  Hydrophobic surface: 535.237  Hydrophilic surface: 176.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.