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COMGENEX-ZINC06688162

 MMsINC code: MMs01182993
Type: Neutral
Formula: C17H25N3O2S
SMILES:   S1C(C)C(=O)N(CCN2CCNCC2)C1c1ccccc1OC
InChI:   InChI=1/C17H25N3O2S/c1-13-16(21)20(12-11-19-9-7-18-8-10-19)17(23-13)14-5-3-4-6-15(14)22-2/h3-6,13,17-18H,7-12H2,1-2H3/t13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.472 g/mol  logS: -2.63773  SlogP: 1.6584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202164  Sterimol/B1: 2.41754  Sterimol/B2: 4.67115  Sterimol/B3: 5.0909
  Sterimol/B4: 9.60516  Sterimol/L: 13.2958 
 
 Surface and Volume Properties
  Accessible surface: 591.991  Positive charged surface: 450.034  Negative charged surface: 141.958  Volume: 328.875
  Hydrophobic surface: 473.661  Hydrophilic surface: 118.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01182994
COMGENEX-ZINC06688162