MMsINC Database Search


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MMsINC code: MMs02129830

Type: Neutral
Formula: C₈H₈F₂N₂S

SMILES:

S=C(Nc1ccc(F)cc1F)NC

InChI:

InChI=1/C8H8F2N2S/c1-11-8(13)12-7-3-2-5(9)4-6(7)10/h2-4H,1H3,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9053 kcal/mol

Physical Properties
Molecular Weight: 202.228 g/mol	logS: -3.23479	SlogP: 1.881	Reactive groups: 0

Topological Properties
Globularity: 0.0405547	Sterimol/B1: 2.7967	Sterimol/B2: 2.91198	Sterimol/B3: 3.55789
Sterimol/B4: 4.39834	Sterimol/L: 12.5323

Surface and Volume Properties
Accessible surface: 372.189	Positive charged surface: 209.848	Negative charged surface: 162.341	Volume: 168.375
Hydrophobic surface: 276.944	Hydrophilic surface: 95.245

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules: no related molecules available.