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CHEMDIV-ZINC06875232

 MMsINC code: MMs01050661
Type: Neutral
Formula: C24H24N2O3S
SMILES:   s1cccc1C1N(C)C(=O)c2c(cccc2)C1C(=O)NCc1ccccc1OCC
InChI:   InChI=1/C24H24N2O3S/c1-3-29-19-12-7-4-9-16(19)15-25-23(27)21-17-10-5-6-11-18(17)24(28)26(2)22(21)20-13-8-14-30-20/h4-14,21-22H,3,15H2,1-2H3,(H,25,27)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.533 g/mol  logS: -5.37608  SlogP: 4.7356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187717  Sterimol/B1: 2.50273  Sterimol/B2: 4.05601  Sterimol/B3: 5.76127
  Sterimol/B4: 8.34393  Sterimol/L: 16.0835 
 
 Surface and Volume Properties
  Accessible surface: 662.716  Positive charged surface: 414.098  Negative charged surface: 248.618  Volume: 401.25
  Hydrophobic surface: 583.417  Hydrophilic surface: 79.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.