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COMGENEX-ZINC04955445

 MMsINC code: MMs01171843
Type: Neutral
Formula: C20H29ClN2O2S
SMILES:   Clc1ccccc1C1SCC(N1C(=O)C(C)C)C(=O)NCCCCCC
InChI:   InChI=1/C20H29ClN2O2S/c1-4-5-6-9-12-22-18(24)17-13-26-20(23(17)19(25)14(2)3)15-10-7-8-11-16(15)21/h7-8,10-11,14,17,20H,4-6,9,12-13H2,1-3H3,(H,22,24)/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.983 g/mol  logS: -5.83887  SlogP: 4.7306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818814  Sterimol/B1: 3.56977  Sterimol/B2: 3.95746  Sterimol/B3: 5.2531
  Sterimol/B4: 5.58652  Sterimol/L: 20.2163 
 
 Surface and Volume Properties
  Accessible surface: 685.079  Positive charged surface: 433.358  Negative charged surface: 251.721  Volume: 386.625
  Hydrophobic surface: 548.534  Hydrophilic surface: 136.545
 
 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.