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COMGENEX-ZINC00325495

 MMsINC code: MMs01123207
Type: Neutral
Formula: C16H18FN3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(F)cc1)C(CC)C
InChI:   InChI=1/C16H18FN3O2S/c1-3-11(2)20(10-14(21)19-16-18-8-9-23-16)15(22)12-4-6-13(17)7-5-12/h4-9,11H,3,10H2,1-2H3,(H,18,19,21)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.403 g/mol  logS: -4.04399  SlogP: 3.1616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118145  Sterimol/B1: 2.03641  Sterimol/B2: 3.10829  Sterimol/B3: 4.96406
  Sterimol/B4: 9.44702  Sterimol/L: 14.7474 
 
 Surface and Volume Properties
  Accessible surface: 552.481  Positive charged surface: 320.763  Negative charged surface: 231.717  Volume: 302.5
  Hydrophobic surface: 422.318  Hydrophilic surface: 130.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.