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COMGENEX-ZINC04459464

 MMsINC code: MMs01140474
Type: Neutral
Formula: C24H24N2O3S
SMILES:   S(Cc1oc(cc1)C(=O)NC(CCc1ccccc1)C)c1oc2c(n1)cc(cc2)C
InChI:   InChI=1/C24H24N2O3S/c1-16-8-12-21-20(14-16)26-24(29-21)30-15-19-11-13-22(28-19)23(27)25-17(2)9-10-18-6-4-3-5-7-18/h3-8,11-14,17H,9-10,15H2,1-2H3,(H,25,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.533 g/mol  logS: -8.28882  SlogP: 6.03899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438005  Sterimol/B1: 3.41771  Sterimol/B2: 4.60907  Sterimol/B3: 5.21099
  Sterimol/B4: 8.23747  Sterimol/L: 21.4647 
 
 Surface and Volume Properties
  Accessible surface: 766.004  Positive charged surface: 438.632  Negative charged surface: 327.372  Volume: 408.25
  Hydrophobic surface: 612.468  Hydrophilic surface: 153.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.