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CHEMDIV-ZINC04712133

 MMsINC code: MMs00943443
Type: Neutral
Formula: C21H34N2O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NC(C)c1ccc(OCCCC)cc1)CCC
InChI:   InChI=1/C21H34N2O4S/c1-4-6-14-27-20-11-9-18(10-12-20)17(3)22-21(24)19-8-7-13-23(16-19)28(25,26)15-5-2/h9-12,17,19H,4-8,13-16H2,1-3H3,(H,22,24)/t17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.579 g/mol  logS: -3.67468  SlogP: 3.59  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742104  Sterimol/B1: 3.77757  Sterimol/B2: 4.27432  Sterimol/B3: 5.29279
  Sterimol/B4: 8.76592  Sterimol/L: 20.4798 
 
 Surface and Volume Properties
  Accessible surface: 748.974  Positive charged surface: 512.757  Negative charged surface: 236.217  Volume: 407.625
  Hydrophobic surface: 589.016  Hydrophilic surface: 159.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.