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COMGENEX-ZINC00325432

 MMsINC code: MMs01123187
Type: Neutral
Formula: C18H21N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CCc1ccccc1)C1CC1)C
InChI:   InChI=1/C18H21N3O2S/c1-13-12-24-18(19-13)20-16(22)11-21(15-8-9-15)17(23)10-7-14-5-3-2-4-6-14/h2-6,12,15H,7-11H2,1H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=70.8582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -3.70198  SlogP: 3.01379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605082  Sterimol/B1: 2.76465  Sterimol/B2: 3.39298  Sterimol/B3: 4.26357
  Sterimol/B4: 7.07312  Sterimol/L: 19.357 
 
 Surface and Volume Properties
  Accessible surface: 632.548  Positive charged surface: 375.32  Negative charged surface: 257.229  Volume: 331.875
  Hydrophobic surface: 502.369  Hydrophilic surface: 130.179
 
 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.