MMsINC Database Search


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MMsINC code: MMs00042455

Type: Neutral
Formula: C₁₀H₉FN₂S

SMILES:

S(C)c1n[nH]c(c1)-c1ccc(F)cc1

InChI:

InChI=1/C10H9FN2S/c1-14-10-6-9(12-13-10)7-2-4-8(11)5-3-7/h2-6H,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7114 kcal/mol

Physical Properties
Molecular Weight: 208.26 g/mol	logS: -3.84374	SlogP: 2.9377	Reactive groups: 0

Topological Properties
Globularity: 0.00619805	Sterimol/B1: 2.37445	Sterimol/B2: 2.37594	Sterimol/B3: 3.69261
Sterimol/B4: 3.70146	Sterimol/L: 14.5041

Surface and Volume Properties
Accessible surface: 404.191	Positive charged surface: 191.575	Negative charged surface: 212.616	Volume: 188.25
Hydrophobic surface: 301.263	Hydrophilic surface: 102.928

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.