MMsINC Database Search


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MMsINC code: MMs02521096

Type: Neutral
Formula: C₁₄H₁₄N₂OS

SMILES:

S(Cc1ncccc1)CC(=O)Nc1ccccc1

InChI:

InChI=1/C14H14N2OS/c17-14(16-12-6-2-1-3-7-12)11-18-10-13-8-4-5-9-15-13/h1-9H,10-11H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7408 kcal/mol

Physical Properties
Molecular Weight: 258.345 g/mol	logS: -3.24153	SlogP: 3.2199	Reactive groups: 0

Topological Properties
Globularity: 0.0372987	Sterimol/B1: 3.26175	Sterimol/B2: 3.30853	Sterimol/B3: 3.56397
Sterimol/B4: 4.61466	Sterimol/L: 17.2182

Surface and Volume Properties
Accessible surface: 513.121	Positive charged surface: 318.43	Negative charged surface: 194.692	Volume: 252
Hydrophobic surface: 423.318	Hydrophilic surface: 89.803

Pharmacophoric Properties
Hydrogen bond donors: 1	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.