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COMGENEX-ZINC04711112

 MMsINC code: MMs01154174
Type: Neutral
Formula: C14H23N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)CCC)CCCC)C
InChI:   InChI=1/C14H23N3O2S/c1-4-6-8-17(13(19)7-5-2)10-12(18)16-14-15-9-11(3)20-14/h9H,4-8,10H2,1-3H3,(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.423 g/mol  logS: -3.20686  SlogP: 2.81882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661168  Sterimol/B1: 2.11597  Sterimol/B2: 3.16895  Sterimol/B3: 4.08895
  Sterimol/B4: 9.57664  Sterimol/L: 16.347 
 
 Surface and Volume Properties
  Accessible surface: 588.502  Positive charged surface: 411.341  Negative charged surface: 177.161  Volume: 296.125
  Hydrophobic surface: 450.696  Hydrophilic surface: 137.806
 
 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.