MMsINC Database Search


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MMsINC code: MMs01985254

Type: Neutral
Formula: C₉H₈N₂OS

SMILES:

S(CC(=O)Nc1ccccc1)C#N

InChI:

InChI=1/C9H8N2OS/c10-7-13-6-9(12)11-8-4-2-1-3-5-8/h1-5H,6H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.061 kcal/mol

Physical Properties
Molecular Weight: 192.242 g/mol	logS: -3.01218	SlogP: 1.83938	Reactive groups: 0

Topological Properties
Globularity: 0.017832	Sterimol/B1: 2.6966	Sterimol/B2: 2.74973	Sterimol/B3: 3.48717
Sterimol/B4: 4.22876	Sterimol/L: 14.593

Surface and Volume Properties
Accessible surface: 396	Positive charged surface: 204.113	Negative charged surface: 191.887	Volume: 178.75
Hydrophobic surface: 227.261	Hydrophilic surface: 168.739

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.