MMsINC Database Search


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MMsINC code: MMs02761778

Type: Neutral
Formula: C₁₄H₁₀N₂OS

SMILES:

s1cc(c2c1cccc2)C(=O)Nc1ncccc1

InChI:

InChI=1/C14H10N2OS/c17-14(16-13-7-3-4-8-15-13)11-9-18-12-6-2-1-5-10(11)12/h1-9H,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1922 kcal/mol

Physical Properties
Molecular Weight: 254.313 g/mol	logS: -3.90842	SlogP: 3.5486	Reactive groups: 0

Topological Properties
Globularity: 0.000409245	Sterimol/B1: 2.1586	Sterimol/B2: 2.21504	Sterimol/B3: 2.54884
Sterimol/B4: 6.58118	Sterimol/L: 14.8739

Surface and Volume Properties
Accessible surface: 460.338	Positive charged surface: 233.621	Negative charged surface: 221.181	Volume: 233.25
Hydrophobic surface: 413.566	Hydrophilic surface: 46.772

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.