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COMGENEX-ZINC04876306

 MMsINC code: MMs01165498
Type: Neutral
Formula: C21H29FN2O2S
SMILES:   S1CC(N(C(=O)c2cc(F)ccc2)C1C1CCCCC1)C(=O)NCCCC
InChI:   InChI=1/C21H29FN2O2S/c1-2-3-12-23-19(25)18-14-27-21(15-8-5-4-6-9-15)24(18)20(26)16-10-7-11-17(22)13-16/h7,10-11,13,15,18,21H,2-6,8-9,12,14H2,1H3,(H,23,25)/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.539 g/mol  logS: -6.13259  SlogP: 4.206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102134  Sterimol/B1: 4.00761  Sterimol/B2: 4.57241  Sterimol/B3: 5.11301
  Sterimol/B4: 5.40876  Sterimol/L: 17.4738 
 
 Surface and Volume Properties
  Accessible surface: 640.662  Positive charged surface: 431.796  Negative charged surface: 208.866  Volume: 376
  Hydrophobic surface: 535.604  Hydrophilic surface: 105.058
 
 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.