MMsINC Database Search


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MMsINC code: MMs01224583

Type: Neutral
Formula: C₈H₉NOS

SMILES:

S=C(N)COc1ccccc1

InChI:

InChI=1/C8H9NOS/c9-8(11)6-10-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5546 kcal/mol

Physical Properties
Molecular Weight: 167.232 g/mol	logS: -2.76721	SlogP: 1.3515	Reactive groups: 0

Topological Properties
Globularity: 0.0101921	Sterimol/B1: 2.3738	Sterimol/B2: 2.37629	Sterimol/B3: 3.46818
Sterimol/B4: 4.8352	Sterimol/L: 12.1002

Surface and Volume Properties
Accessible surface: 362.491	Positive charged surface: 192.596	Negative charged surface: 169.895	Volume: 158.125
Hydrophobic surface: 225.352	Hydrophilic surface: 137.139

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.