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CHEMDIV-ZINC02857591

 MMsINC code: MMs00888377
Type: Neutral
Formula: C23H24N2O7S
SMILES:   S1(=O)(=O)N(CC(O)COc2cc3c(n(C)c(C)c3C(OCC)=O)cc2)C(=O)c2c1cc
cc2
InChI:   InChI=1/C23H24N2O7S/c1-4-31-23(28)21-14(2)24(3)19-10-9-16(11-18(19)21)32-13-15(26)12-25-22(27)17-7-5-6-8-20(17)33(25,29)30/h5-11,15,26H,4,12-13H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.518 g/mol  logS: -4.67489  SlogP: 2.60702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389766  Sterimol/B1: 2.51133  Sterimol/B2: 3.04587  Sterimol/B3: 5.32837
  Sterimol/B4: 10.2374  Sterimol/L: 20.8429 
 
 Surface and Volume Properties
  Accessible surface: 764.31  Positive charged surface: 447.476  Negative charged surface: 311.134  Volume: 418.625
  Hydrophobic surface: 570.633  Hydrophilic surface: 193.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.