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NCID-ZINC04802034

 MMsINC code: MMs02407243
Type: Neutral
Formula: C24H22N2O6S
SMILES:   S(C(=O)c1ccccc1)CC1OC(N2C=C(C)C(=O)NC2=O)CC1OC(=O)c1ccccc1
InChI:   InChI=1/C24H22N2O6S/c1-15-13-26(24(30)25-21(15)27)20-12-18(32-22(28)16-8-4-2-5-9-16)19(31-20)14-33-23(29)17-10-6-3-7-11-17/h2-11,13,18-20H,12,14H2,1H3,(H,25,27,30)/t18-,19+,20+/m1/s1

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Potential Energy
Epot(MMFF94)=67.2341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.514 g/mol  logS: -6.02115  SlogP: 3.3562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724669  Sterimol/B1: 3.02029  Sterimol/B2: 3.50119  Sterimol/B3: 4.54785
  Sterimol/B4: 11.5119  Sterimol/L: 18.4513 
 
 Surface and Volume Properties
  Accessible surface: 761.124  Positive charged surface: 418.735  Negative charged surface: 342.389  Volume: 417.625
  Hydrophobic surface: 564.02  Hydrophilic surface: 197.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.