MMsINC Database Search


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MMsINC code: MMs03718095

Type: Neutral
Formula: C₁₄H₁₁NOS

SMILES:

s1cccc1C(=O)C(C#N)(C)c1ccccc1

InChI:

InChI=1/C14H11NOS/c1-14(10-15,11-6-3-2-4-7-11)13(16)12-8-5-9-17-12/h2-9H,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5051 kcal/mol

Physical Properties
Molecular Weight: 241.314 g/mol	logS: -3.77953	SlogP: 3.41228	Reactive groups: 0

Topological Properties
Globularity: 0.127507	Sterimol/B1: 1.969	Sterimol/B2: 4.17819	Sterimol/B3: 4.28994
Sterimol/B4: 4.96953	Sterimol/L: 13.6819

Surface and Volume Properties
Accessible surface: 436.853	Positive charged surface: 196.311	Negative charged surface: 240.542	Volume: 230.5
Hydrophobic surface: 349.51	Hydrophilic surface: 87.343

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.