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COMGENEX-ZINC06769379

 MMsINC code: MMs01202791
Type: Neutral
Formula: C17H20N2O2S
SMILES:   s1ccnc1CN(C(C)c1ccccc1)C(=O)C1OCCC1
InChI:   InChI=1/C17H20N2O2S/c1-13(14-6-3-2-4-7-14)19(12-16-18-9-11-22-16)17(20)15-8-5-10-21-15/h2-4,6-7,9,11,13,15H,5,8,10,12H2,1H3/t13-,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.425 g/mol  logS: -2.9166  SlogP: 3.7738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.310269  Sterimol/B1: 2.19203  Sterimol/B2: 4.48033  Sterimol/B3: 6.0482
  Sterimol/B4: 6.86382  Sterimol/L: 13.3637 
 
 Surface and Volume Properties
  Accessible surface: 515.819  Positive charged surface: 334.46  Negative charged surface: 181.359  Volume: 302.25
  Hydrophobic surface: 441.476  Hydrophilic surface: 74.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.