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NCID-ZINC01677530

 MMsINC code: MMs02312519
Type: Neutral
Formula: C23H23NO7S2
SMILES:   S(=O)(=O)(N(S(=O)(=O)Cc1ccccc1)C(Cc1ccc(O)cc1)C(O)=O)Cc1cccc
c1
InChI:   InChI=1/C23H23NO7S2/c25-21-13-11-18(12-14-21)15-22(23(26)27)24(32(28,29)16-19-7-3-1-4-8-19)33(30,31)17-20-9-5-2-6-10-20/h1-14,22,25H,15-17H2,(H,26,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.569 g/mol  logS: -4.51516  SlogP: 3.28267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123134  Sterimol/B1: 2.56075  Sterimol/B2: 2.70595  Sterimol/B3: 5.69297
  Sterimol/B4: 13.047  Sterimol/L: 16.6846 
 
 Surface and Volume Properties
  Accessible surface: 700.287  Positive charged surface: 362.847  Negative charged surface: 337.44  Volume: 421.5
  Hydrophobic surface: 510.809  Hydrophilic surface: 189.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs02312520
NCID-ZINC01677530