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CHEMDIV-ZINC01305684

 MMsINC code: MMs00865255
Type: Neutral
Formula: C24H25N3O5S
SMILES:   S(=O)(=O)(N(CC(O)CN1C(=O)C(NC1=O)(C)C)c1c2c(ccc1)cccc2)c1ccc
cc1
InChI:   InChI=1/C24H25N3O5S/c1-24(2)22(29)26(23(30)25-24)15-18(28)16-27(33(31,32)19-11-4-3-5-12-19)21-14-8-10-17-9-6-7-13-20(17)21/h3-14,18,28H,15-16H2,1-2H3,(H,25,30)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=85.2313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.546 g/mol  logS: -5.89601  SlogP: 2.7264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100831  Sterimol/B1: 2.56826  Sterimol/B2: 5.4514  Sterimol/B3: 5.88645
  Sterimol/B4: 7.28811  Sterimol/L: 17.4129 
 
 Surface and Volume Properties
  Accessible surface: 696.779  Positive charged surface: 392.104  Negative charged surface: 298.171  Volume: 424.625
  Hydrophobic surface: 521.392  Hydrophilic surface: 175.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.