MMsINC Database Search


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MMsINC code: MMs01727811

Type: Neutral
Formula: C₈H₉NOS

SMILES:

SCC(=O)Nc1ccccc1

InChI:

InChI=1/C8H9NOS/c10-8(6-11)9-7-4-2-1-3-5-7/h1-5,11H,6H2,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2674 kcal/mol

Physical Properties
Molecular Weight: 167.232 g/mol	logS: -2.57543	SlogP: 1.5549	Reactive groups: 1

Topological Properties
Globularity: 0.0239348	Sterimol/B1: 2.70654	Sterimol/B2: 2.72972	Sterimol/B3: 3.47939
Sterimol/B4: 4.24577	Sterimol/L: 12.5413

Surface and Volume Properties
Accessible surface: 359.552	Positive charged surface: 202.779	Negative charged surface: 156.773	Volume: 158.25
Hydrophobic surface: 261.615	Hydrophilic surface: 97.937

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.