MMsINC Database Search


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MMsINC code: MMs02129927

Type: Neutral
Formula: C₉H₁₀F₂N₂S

SMILES:

S=C(Nc1ccc(F)cc1F)N(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9476 kcal/mol

Physical Properties
Molecular Weight: 216.255 g/mol	logS: -3.36574	SlogP: 2.2232	Reactive groups: 0

Topological Properties
Globularity: 0.0521923	Sterimol/B1: 2.53744	Sterimol/B2: 3.153	Sterimol/B3: 3.23174
Sterimol/B4: 5.0043	Sterimol/L: 12.5861

Surface and Volume Properties
Accessible surface: 396.361	Positive charged surface: 238.544	Negative charged surface: 157.817	Volume: 187.125
Hydrophobic surface: 335.853	Hydrophilic surface: 60.508

Pharmacophoric Properties
Hydrogen bond donors: 1	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.