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OTAVA-ZINC01930732

 MMsINC code: MMs02568634
Type: Neutral
Formula: C24H26N2O3S
SMILES:   s1cc(-c2ccc(cc2)C)c(C(OCC)=O)c1NC(=O)CNC(C)c1ccccc1
InChI:   InChI=1/C24H26N2O3S/c1-4-29-24(28)22-20(19-12-10-16(2)11-13-19)15-30-23(22)26-21(27)14-25-17(3)18-8-6-5-7-9-18/h5-13,15,17,25H,4,14H2,1-3H3,(H,26,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -7.02327  SlogP: 5.28502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368952  Sterimol/B1: 2.44047  Sterimol/B2: 2.83925  Sterimol/B3: 4.53182
  Sterimol/B4: 9.14832  Sterimol/L: 21.6521 
 
 Surface and Volume Properties
  Accessible surface: 755.663  Positive charged surface: 450.407  Negative charged surface: 305.256  Volume: 413.625
  Hydrophobic surface: 636.981  Hydrophilic surface: 118.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02568635
OTAVA-ZINC01930732