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COMGENEX-ZINC00325442

 MMsINC code: MMs01123192
Type: Neutral
Formula: C16H23N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C1CCCCC1)CC=C)C
InChI:   InChI=1/C16H23N3O2S/c1-3-9-19(15(21)13-7-5-4-6-8-13)10-14(20)18-16-17-12(2)11-22-16/h3,11,13H,1,4-10H2,2H3,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=57.8899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.445 g/mol  logS: -3.78906  SlogP: 2.98492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894335  Sterimol/B1: 2.74912  Sterimol/B2: 4.16041  Sterimol/B3: 6.22455
  Sterimol/B4: 6.27663  Sterimol/L: 14.9464 
 
 Surface and Volume Properties
  Accessible surface: 581.993  Positive charged surface: 386.534  Negative charged surface: 195.459  Volume: 312.25
  Hydrophobic surface: 446.65  Hydrophilic surface: 135.343
 
 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.