MMsINC Database Search


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MMsINC code: MMs02141557

Type: Neutral
Formula: C₁₄H₁₀N₂OS

SMILES:

s1cccc1C(=O)Nc1nccc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5918 kcal/mol

Physical Properties
Molecular Weight: 254.313 g/mol	logS: -4.09254	SlogP: 3.5486	Reactive groups: 0

Topological Properties
Globularity: 2.21978e-07	Sterimol/B1: 2.17878	Sterimol/B2: 2.19122	Sterimol/B3: 3.21324
Sterimol/B4: 6.75851	Sterimol/L: 14.5216

Surface and Volume Properties
Accessible surface: 454.632	Positive charged surface: 223.333	Negative charged surface: 220.227	Volume: 233.125
Hydrophobic surface: 407.363	Hydrophilic surface: 47.269

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.