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CHEMDIV-ZINC03020302

 MMsINC code: MMs00902729
Type: Neutral
Formula: C19H27FN2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NC2CCCC(C)C2C)c(F)cc1
InChI:   InChI=1/C19H27FN2O4S/c1-13-4-3-5-18(14(13)2)21-19(23)16-12-15(6-7-17(16)20)27(24,25)22-8-10-26-11-9-22/h6-7,12-14,18H,3-5,8-11H2,1-2H3,(H,21,23)/t13-,14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.499 g/mol  logS: -4.21916  SlogP: 2.4011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529008  Sterimol/B1: 2.37307  Sterimol/B2: 2.75932  Sterimol/B3: 4.76274
  Sterimol/B4: 8.75908  Sterimol/L: 16.819 
 
 Surface and Volume Properties
  Accessible surface: 628.385  Positive charged surface: 422.04  Negative charged surface: 206.345  Volume: 360.5
  Hydrophobic surface: 496.128  Hydrophilic surface: 132.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.