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APOLLO-ZINC04277081

 MMsINC code: MMs00057532
Type: Neutral
Formula: C29H24N2O5S
SMILES:   S1C2N(C(=O)C2NC(=O)Cc2ccccc2)C(C(OC(c2ccccc2)c2ccccc2)=O)=C(
C1)C=O
InChI:   InChI=1/C29H24N2O5S/c32-17-22-18-37-28-24(30-23(33)16-19-10-4-1-5-11-19)27(34)31(28)25(22)29(35)36-26(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17,24,26,28H,16,18H2,(H,30,33)/t24-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.586 g/mol  logS: -7.38683  SlogP: 3.51027  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0649234  Sterimol/B1: 3.62814  Sterimol/B2: 5.37172  Sterimol/B3: 5.43884
  Sterimol/B4: 8.26078  Sterimol/L: 21.1864 
 
 Surface and Volume Properties
  Accessible surface: 815.191  Positive charged surface: 423.215  Negative charged surface: 366.051  Volume: 474.5
  Hydrophobic surface: 621.586  Hydrophilic surface: 193.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.