MMsINC Database Search


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MMsINC code: MMs02129639

Type: Neutral
Formula: C₁₀H₁₀F₂N₂S

SMILES:

S1C(CN=C1Nc1ccc(F)cc1F)C

InChI:

InChI=1/C10H10F2N2S/c1-6-5-13-10(15-6)14-9-3-2-7(11)4-8(9)12/h2-4,6H,5H2,1H3,(H,13,14)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7298 kcal/mol

Physical Properties
Molecular Weight: 228.266 g/mol	logS: -3.79559	SlogP: 2.868	Reactive groups: 0

Topological Properties
Globularity: 0.0386231	Sterimol/B1: 2.39914	Sterimol/B2: 3.78306	Sterimol/B3: 4.06549
Sterimol/B4: 4.09206	Sterimol/L: 12.9585

Surface and Volume Properties
Accessible surface: 415.956	Positive charged surface: 231.152	Negative charged surface: 184.804	Volume: 194
Hydrophobic surface: 321.789	Hydrophilic surface: 94.167

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.