MMsINC Database Search


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MMsINC code: MMs02682822

Type: Neutral
Formula: C₁₄H₁₁FN₂OS

SMILES:

S1CC(=O)N(C1c1ncccc1)c1ccc(F)cc1

InChI:

InChI=1/C14H11FN2OS/c15-10-4-6-11(7-5-10)17-13(18)9-19-14(17)12-3-1-2-8-16-12/h1-8,14H,9H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.032 kcal/mol

Physical Properties
Molecular Weight: 274.319 g/mol	logS: -3.46009	SlogP: 3.0948	Reactive groups: 0

Topological Properties
Globularity: 0.203947	Sterimol/B1: 3.42064	Sterimol/B2: 3.52626	Sterimol/B3: 3.75
Sterimol/B4: 7.7577	Sterimol/L: 11.6491

Surface and Volume Properties
Accessible surface: 450.726	Positive charged surface: 250.512	Negative charged surface: 200.214	Volume: 242.625
Hydrophobic surface: 380.271	Hydrophilic surface: 70.455

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.