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COMGENEX-ZINC06734224

 MMsINC code: MMs01197009
Type: Neutral
Formula: C20H28N2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2)C1C1CCCCC1)C(=O)NCCC
InChI:   InChI=1/C20H28N2O2S/c1-2-13-21-18(23)17-14-25-20(16-11-7-4-8-12-16)22(17)19(24)15-9-5-3-6-10-15/h3,5-6,9-10,16-17,20H,2,4,7-8,11-14H2,1H3,(H,21,23)/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.522 g/mol  logS: -5.32239  SlogP: 3.6768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184251  Sterimol/B1: 2.39008  Sterimol/B2: 2.73369  Sterimol/B3: 6.42014
  Sterimol/B4: 10.5553  Sterimol/L: 14.5986 
 
 Surface and Volume Properties
  Accessible surface: 610.521  Positive charged surface: 422.08  Negative charged surface: 188.441  Volume: 353.75
  Hydrophobic surface: 524.103  Hydrophilic surface: 86.418
 
 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.