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COMGENEX-ZINC04571257

 MMsINC code: MMs01147191
Type: Neutral
Formula: C15H23N3O3S
SMILES:   s1cccc1C(=O)\N=C(/OCC)\NCCCN1CCOCC1
InChI:   InChI=1/C15H23N3O3S/c1-2-21-15(17-14(19)13-5-3-12-22-13)16-6-4-7-18-8-10-20-11-9-18/h3,5,12H,2,4,6-11H2,1H3,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=33.7703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.433 g/mol  logS: -2.61493  SlogP: 1.5927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490473  Sterimol/B1: 2.04562  Sterimol/B2: 2.77197  Sterimol/B3: 4.33776
  Sterimol/B4: 10.828  Sterimol/L: 16.5083 
 
 Surface and Volume Properties
  Accessible surface: 625.774  Positive charged surface: 448.68  Negative charged surface: 177.094  Volume: 313
  Hydrophobic surface: 532.361  Hydrophilic surface: 93.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01147192
COMGENEX-ZINC04571257