MMsINC Database Search


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MMsINC code: MMs01072789

Type: Neutral
Formula: C₁₀H₁₁FN₂S

SMILES:

S1C(CN=C1Nc1cc(F)ccc1)C

InChI:

InChI=1/C10H11FN2S/c1-7-6-12-10(14-7)13-9-4-2-3-8(11)5-9/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5305 kcal/mol

Physical Properties
Molecular Weight: 210.276 g/mol	logS: -3.50061	SlogP: 2.7289	Reactive groups: 0

Topological Properties
Globularity: 0.0491955	Sterimol/B1: 2.3185	Sterimol/B2: 3.56534	Sterimol/B3: 3.80447
Sterimol/B4: 4.5778	Sterimol/L: 12.8783

Surface and Volume Properties
Accessible surface: 404.075	Positive charged surface: 236.164	Negative charged surface: 167.91	Volume: 192.125
Hydrophobic surface: 310.664	Hydrophilic surface: 93.411

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.