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COMGENEX-ZINC00326742

 MMsINC code: MMs01123427
Type: Neutral
Formula: C16H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CCCCC1)CC1CC1
InChI:   InChI=1/C16H23N3O2S/c20-14(18-16-17-8-9-22-16)11-19(10-12-6-7-12)15(21)13-4-2-1-3-5-13/h8-9,12-13H,1-7,10-11H2,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=64.1703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.445 g/mol  logS: -3.60815  SlogP: 2.9005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16537  Sterimol/B1: 2.51394  Sterimol/B2: 2.72923  Sterimol/B3: 4.9403
  Sterimol/B4: 9.03849  Sterimol/L: 15.0838 
 
 Surface and Volume Properties
  Accessible surface: 579.681  Positive charged surface: 395.696  Negative charged surface: 183.985  Volume: 312.125
  Hydrophobic surface: 463.968  Hydrophilic surface: 115.713
 
 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.