MMsINC Database Search


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MMsINC code: MMs00121111

Type: Neutral
Formula: C₁₆H₁₃NOS

SMILES:

s1cccc1CC(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C16H13NOS/c18-16(11-15-6-3-9-19-15)17-14-8-7-12-4-1-2-5-13(12)10-14/h1-10H,11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0386 kcal/mol

Physical Properties
Molecular Weight: 267.352 g/mol	logS: -5.10089	SlogP: 4.08247	Reactive groups: 0

Topological Properties
Globularity: 0.0383642	Sterimol/B1: 3.24578	Sterimol/B2: 3.48813	Sterimol/B3: 3.68628
Sterimol/B4: 4.64366	Sterimol/L: 15.9253

Surface and Volume Properties
Accessible surface: 507.002	Positive charged surface: 255.244	Negative charged surface: 240.687	Volume: 256.625
Hydrophobic surface: 469.263	Hydrophilic surface: 37.739

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.