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CHEMDIV-ZINC06866511

 MMsINC code: MMs01048521
Type: Neutral
Formula: C22H26N2O3S
SMILES:   S(=O)(=O)(NCCCc1ccccc1)c1cc2CC(N(c2cc1)C(=O)C1CC1)C
InChI:   InChI=1/C22H26N2O3S/c1-16-14-19-15-20(11-12-21(19)24(16)22(25)18-9-10-18)28(26,27)23-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,11-12,15-16,18,23H,5,8-10,13-14H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.527 g/mol  logS: -4.17004  SlogP: 3.28524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822362  Sterimol/B1: 2.50112  Sterimol/B2: 4.17149  Sterimol/B3: 6.34574
  Sterimol/B4: 6.87071  Sterimol/L: 20.1088 
 
 Surface and Volume Properties
  Accessible surface: 692.175  Positive charged surface: 413.24  Negative charged surface: 278.935  Volume: 386.625
  Hydrophobic surface: 528.846  Hydrophilic surface: 163.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.