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COMGENEX-ZINC04528308

 MMsINC code: MMs01145823
Type: Neutral
Formula: C18H23N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccccc1)CCCCC)C
InChI:   InChI=1/C18H23N3O2S/c1-3-4-8-11-21(17(23)15-9-6-5-7-10-15)12-16(22)20-18-19-14(2)13-24-18/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=79.3212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -4.76563  SlogP: 3.72262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054601  Sterimol/B1: 2.96536  Sterimol/B2: 3.12926  Sterimol/B3: 3.88759
  Sterimol/B4: 10.0208  Sterimol/L: 17.5299 
 
 Surface and Volume Properties
  Accessible surface: 629.12  Positive charged surface: 392.183  Negative charged surface: 236.937  Volume: 337.875
  Hydrophobic surface: 518.946  Hydrophilic surface: 110.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.