MMsINC Database Search


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MMsINC code: MMs02122689

Type: Neutral
Formula: C₈H₈F₂N₂S

SMILES:

S=C(Nc1c(F)cccc1F)NC

InChI:

InChI=1/C8H8F2N2S/c1-11-8(13)12-7-5(9)3-2-4-6(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)=48.8284 kcal/mol

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

Topological Properties
Globularity: 0.0846606	Sterimol/B1: 3.45098	Sterimol/B2: 3.71022	Sterimol/B3: 3.82466
Sterimol/B4: 3.91278	Sterimol/L: 12.288

Surface and Volume Properties
Accessible surface: 380.274	Positive charged surface: 214.566	Negative charged surface: 165.707	Volume: 170.5
Hydrophobic surface: 283.543	Hydrophilic surface: 96.731

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.