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NCID-ZINC05023544

 MMsINC code: MMs02429260
Type: Neutral
Formula: C28H30N2O5S
SMILES:   S(Cc1ccccc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(C(OCc1ccccc1)=O)C
InChI:   InChI=1/C28H30N2O5S/c1-21(27(32)34-17-22-11-5-2-6-12-22)29-26(31)25(20-36-19-24-15-9-4-10-16-24)30-28(33)35-18-23-13-7-3-8-14-23/h2-16,21,25H,17-20H2,1H3,(H,29,31)(H,30,33)/t21-,25+/m1/s1

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Potential Energy
Epot(MMFF94)=104.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.623 g/mol  logS: -7.04346  SlogP: 5.2621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368867  Sterimol/B1: 2.11213  Sterimol/B2: 5.56733  Sterimol/B3: 7.57458
  Sterimol/B4: 7.84145  Sterimol/L: 22.8159 
 
 Surface and Volume Properties
  Accessible surface: 902.447  Positive charged surface: 539.236  Negative charged surface: 363.211  Volume: 488.875
  Hydrophobic surface: 742.904  Hydrophilic surface: 159.543
 
 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.