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CHEMDIV-ZINC05057931

 MMsINC code: MMs00985154
Type: Neutral
Formula: C21H28N2O3S
SMILES:   S(=O)(Cc1nc(oc1C)-c1cc(ccc1)C)CC(=O)NC1CCCCCC1
InChI:   InChI=1/C21H28N2O3S/c1-15-8-7-9-17(12-15)21-23-19(16(2)26-21)13-27(25)14-20(24)22-18-10-5-3-4-6-11-18/h7-9,12,18H,3-6,10-11,13-14H2,1-2H3,(H,22,24)/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.532 g/mol  logS: -6.21844  SlogP: 4.31254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508489  Sterimol/B1: 2.65436  Sterimol/B2: 4.42168  Sterimol/B3: 5.47326
  Sterimol/B4: 6.13172  Sterimol/L: 21.5254 
 
 Surface and Volume Properties
  Accessible surface: 705.833  Positive charged surface: 478.324  Negative charged surface: 227.51  Volume: 381.625
  Hydrophobic surface: 610.63  Hydrophilic surface: 95.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.