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COMGENEX-ZINC00326712

 MMsINC code: MMs01123419
Type: Neutral
Formula: C14H14FN3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1cc(F)ccc1)CC
InChI:   InChI=1/C14H14FN3O2S/c1-2-18(9-12(19)17-14-16-6-7-21-14)13(20)10-4-3-5-11(15)8-10/h3-8H,2,9H2,1H3,(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.349 g/mol  logS: -3.51501  SlogP: 2.383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093008  Sterimol/B1: 2.53622  Sterimol/B2: 2.82145  Sterimol/B3: 3.84276
  Sterimol/B4: 9.70827  Sterimol/L: 13.453 
 
 Surface and Volume Properties
  Accessible surface: 511.052  Positive charged surface: 286.779  Negative charged surface: 224.272  Volume: 268.5
  Hydrophobic surface: 399.671  Hydrophilic surface: 111.381
 
 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.