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COMGENEX-ZINC04873640

 MMsINC code: MMs01164426
Type: Neutral
Formula: C20H26N2O3S2
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(S(=O)(=O)C)CCCC)c1ccccc1
InChI:   InChI=1/C20H26N2O3S2/c1-3-4-12-21(27(2,24)25)15-19(23)22-13-10-18-17(11-14-26-18)20(22)16-8-6-5-7-9-16/h5-9,11,14,20H,3-4,10,12-13,15H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.571 g/mol  logS: -4.1117  SlogP: 3.37937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268937  Sterimol/B1: 2.36963  Sterimol/B2: 5.45615  Sterimol/B3: 6.36091
  Sterimol/B4: 7.99641  Sterimol/L: 15.2355 
 
 Surface and Volume Properties
  Accessible surface: 644.869  Positive charged surface: 385.891  Negative charged surface: 258.978  Volume: 378.875
  Hydrophobic surface: 554.099  Hydrophilic surface: 90.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.