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COMGENEX-ZINC04491412

 MMsINC code: MMs01142171
Type: Neutral
Formula: C14H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CC(C)C)CC(C)C
InChI:   InChI=1/C14H23N3O2S/c1-10(2)7-13(19)17(8-11(3)4)9-12(18)16-14-15-5-6-20-14/h5-6,10-11H,7-9H2,1-4H3,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=58.9363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.423 g/mol  logS: -3.09524  SlogP: 2.6123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113078  Sterimol/B1: 2.31937  Sterimol/B2: 2.77768  Sterimol/B3: 4.91888
  Sterimol/B4: 8.31889  Sterimol/L: 15.2338 
 
 Surface and Volume Properties
  Accessible surface: 549.929  Positive charged surface: 371.771  Negative charged surface: 178.158  Volume: 295.875
  Hydrophobic surface: 391.068  Hydrophilic surface: 158.861
 
 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.