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COMGENEX-ZINC04720280

 MMsINC code: MMs01155448
Type: Neutral
Formula: C14H21N3O3S
SMILES:   S(C(CCC)C(OCC)=O)c1ncc(n1CCC#N)CO
InChI:   InChI=1/C14H21N3O3S/c1-3-6-12(13(19)20-4-2)21-14-16-9-11(10-18)17(14)8-5-7-15/h9,12,18H,3-6,8,10H2,1-2H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=18.3213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.406 g/mol  logS: -3.46906  SlogP: 2.64578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131575  Sterimol/B1: 2.33421  Sterimol/B2: 2.66743  Sterimol/B3: 5.23455
  Sterimol/B4: 9.84607  Sterimol/L: 13.1178 
 
 Surface and Volume Properties
  Accessible surface: 597.848  Positive charged surface: 432.697  Negative charged surface: 165.151  Volume: 301.375
  Hydrophobic surface: 358.267  Hydrophilic surface: 239.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.