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PUBCHEM-ZINC00528755

 MMsINC code: MMs02700068
Type: Neutral
Formula: C13H14F3N3OS
SMILES:   S1C(CN=C1N(C(=O)NC)c1ccc(cc1)C(F)(F)F)C
InChI:   InChI=1/C13H14F3N3OS/c1-8-7-18-12(21-8)19(11(20)17-2)10-5-3-9(4-6-10)13(14,15)16/h3-6,8H,7H2,1-2H3,(H,17,20)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.335 g/mol  logS: -4.38472  SlogP: 3.654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971321  Sterimol/B1: 2.79799  Sterimol/B2: 4.04402  Sterimol/B3: 4.30822
  Sterimol/B4: 6.98127  Sterimol/L: 14.2145 
 
 Surface and Volume Properties
  Accessible surface: 518.619  Positive charged surface: 302.321  Negative charged surface: 216.298  Volume: 264.75
  Hydrophobic surface: 324.19  Hydrophilic surface: 194.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.