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NCID-ZINC05062888

 MMsINC code: MMs02434666
Type: Neutral
Formula: C30H34N2O5S
SMILES:   S(Cc1ccccc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(C(C)C)C(OCc1ccccc1)=
O
InChI:   InChI=1/C30H34N2O5S/c1-22(2)27(29(34)36-18-23-12-6-3-7-13-23)32-28(33)26(21-38-20-25-16-10-5-11-17-25)31-30(35)37-19-24-14-8-4-9-15-24/h3-17,22,26-27H,18-21H2,1-2H3,(H,31,35)(H,32,33)/t26-,27+/m0/s1

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Potential Energy
Epot(MMFF94)=125.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.677 g/mol  logS: -7.447  SlogP: 5.8982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548238  Sterimol/B1: 2.51884  Sterimol/B2: 6.41051  Sterimol/B3: 7.27024
  Sterimol/B4: 8.19095  Sterimol/L: 22.7585 
 
 Surface and Volume Properties
  Accessible surface: 923.992  Positive charged surface: 569.141  Negative charged surface: 354.851  Volume: 520.875
  Hydrophobic surface: 761.099  Hydrophilic surface: 162.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.