MMsINC Database Search


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MMsINC code: MMs01408477

Type: Neutral
Formula: C₁₅H₁₂N₂OS

SMILES:

S(CC(=O)Nc1ccc(cc1)C#N)c1ccccc1

InChI:

InChI=1/C15H12N2OS/c16-10-12-6-8-13(9-7-12)17-15(18)11-19-14-4-2-1-3-5-14/h1-9H,11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9204 kcal/mol

Physical Properties
Molecular Weight: 268.34 g/mol	logS: -4.75364	SlogP: 3.28908	Reactive groups: 0

Topological Properties
Globularity: 0.011261	Sterimol/B1: 2.438	Sterimol/B2: 2.74167	Sterimol/B3: 3.45415
Sterimol/B4: 4.30129	Sterimol/L: 18.583

Surface and Volume Properties
Accessible surface: 520.184	Positive charged surface: 267.24	Negative charged surface: 252.944	Volume: 257
Hydrophobic surface: 361.502	Hydrophilic surface: 158.682

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.