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IBS-ZINC00201965

 MMsINC code: MMs01732422
Type: Tautomer
Formula: C12H16FN3S
SMILES:   S=C1NCN(CN1c1ccc(F)cc1)CCC
InChI:   InChI=1/C12H16FN3S/c1-2-7-15-8-14-12(17)16(9-15)11-5-3-10(13)4-6-11/h3-6H,2,7-9H2,1H3,(H,14,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.345 g/mol  logS: -3.05747  SlogP: 2.1472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920731  Sterimol/B1: 2.54514  Sterimol/B2: 3.34435  Sterimol/B3: 3.52297
  Sterimol/B4: 6.25105  Sterimol/L: 14.8688 
 
 Surface and Volume Properties
  Accessible surface: 474.433  Positive charged surface: 293.504  Negative charged surface: 180.929  Volume: 240.875
  Hydrophobic surface: 348.839  Hydrophilic surface: 125.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01732421
IBS-ZINC00201965