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CHEMDIV-ZINC06525493

 MMsINC code: MMs00998882
Type: Neutral
Formula: C23H26N2O2S
SMILES:   S1CC(=O)N(c2cc(ccc12)C(=O)NC1CCCCC1C)Cc1ccccc1
InChI:   InChI=1/C23H26N2O2S/c1-16-7-5-6-10-19(16)24-23(27)18-11-12-21-20(13-18)25(22(26)15-28-21)14-17-8-3-2-4-9-17/h2-4,8-9,11-13,16,19H,5-7,10,14-15H2,1H3,(H,24,27)/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.539 g/mol  logS: -6.23816  SlogP: 4.9004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861257  Sterimol/B1: 2.56072  Sterimol/B2: 3.78767  Sterimol/B3: 5.30022
  Sterimol/B4: 7.54179  Sterimol/L: 15.8256 
 
 Surface and Volume Properties
  Accessible surface: 646.353  Positive charged surface: 397.932  Negative charged surface: 248.421  Volume: 382.25
  Hydrophobic surface: 522.248  Hydrophilic surface: 124.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.