MMsINC Database Search


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MMsINC code: MMs01331124

Type: Neutral
Formula: C₉H₁₀F₂N₂S

SMILES:

S=C(Nc1c(F)cccc1F)NCC

InChI:

InChI=1/C9H10F2N2S/c1-2-12-9(14)13-8-6(10)4-3-5-7(8)11/h3-5H,2H2,1H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6073 kcal/mol

Physical Properties
Molecular Weight: 216.255 g/mol	logS: -3.562	SlogP: 2.2711	Reactive groups: 0

Topological Properties
Globularity: 0.0619942	Sterimol/B1: 3.086	Sterimol/B2: 3.79348	Sterimol/B3: 3.94386
Sterimol/B4: 4.08468	Sterimol/L: 13.4865

Surface and Volume Properties
Accessible surface: 406.935	Positive charged surface: 222.026	Negative charged surface: 184.909	Volume: 187.375
Hydrophobic surface: 296.718	Hydrophilic surface: 110.217

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.