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COMGENEX-ZINC04762804

 MMsINC code: MMs01158729
Type: Neutral
Formula: C24H29FN2O2S
SMILES:   S1CC(N(C(=O)c2ccc(F)cc2)C1c1ccc(cc1)C(C)(C)C)C(=O)NCCC
InChI:   InChI=1/C24H29FN2O2S/c1-5-14-26-21(28)20-15-30-23(17-6-10-18(11-7-17)24(2,3)4)27(20)22(29)16-8-12-19(25)13-9-16/h6-13,20,23H,5,14-15H2,1-4H3,(H,26,28)/t20-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.572 g/mol  logS: -7.23048  SlogP: 5.0013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175604  Sterimol/B1: 3.61336  Sterimol/B2: 3.72537  Sterimol/B3: 6.31633
  Sterimol/B4: 8.55812  Sterimol/L: 15.3692 
 
 Surface and Volume Properties
  Accessible surface: 681.521  Positive charged surface: 439.517  Negative charged surface: 242.004  Volume: 410.375
  Hydrophobic surface: 526.717  Hydrophilic surface: 154.804
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.