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CHEMDIV-ZINC03620751

 MMsINC code: MMs00911574
Type: Neutral
Formula: C24H27NO7S2
SMILES:   S(=O)(=O)(c1c(C(C)C)c(NS(=O)(=O)c2ccc(OC)cc2)cc(C)c1O)c1ccc(
OC)cc1
InChI:   InChI=1/C24H27NO7S2/c1-15(2)22-21(25-34(29,30)20-12-8-18(32-5)9-13-20)14-16(3)23(26)24(22)33(27,28)19-10-6-17(31-4)7-11-19/h6-15,25-26H,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.612 g/mol  logS: -6.10146  SlogP: 4.47482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988824  Sterimol/B1: 2.38805  Sterimol/B2: 3.98695  Sterimol/B3: 5.0328
  Sterimol/B4: 8.61584  Sterimol/L: 19.4562 
 
 Surface and Volume Properties
  Accessible surface: 690.627  Positive charged surface: 421.259  Negative charged surface: 269.368  Volume: 438.375
  Hydrophobic surface: 508.134  Hydrophilic surface: 182.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.