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OTAVA-ZINC04160091

 MMsINC code: MMs02583062
Type: Tautomer
Formula: C13H12F2N2S
SMILES:   S(C(F)F)c1ccc(cc1)-c1nc2n(c1)CCC2
InChI:   InChI=1/C13H12F2N2S/c14-13(15)18-10-5-3-9(4-6-10)11-8-17-7-1-2-12(17)16-11/h3-6,8,13H,1-2,7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.315 g/mol  logS: -3.60102  SlogP: 4.49727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177839  Sterimol/B1: 2.59196  Sterimol/B2: 2.65324  Sterimol/B3: 2.88996
  Sterimol/B4: 5.34821  Sterimol/L: 15.9176 
 
 Surface and Volume Properties
  Accessible surface: 464.623  Positive charged surface: 269.35  Negative charged surface: 195.273  Volume: 235.625
  Hydrophobic surface: 324.854  Hydrophilic surface: 139.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02583061
OTAVA-ZINC04160091