MMsINC Database Search


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MMsINC code: MMs02214629

Type: Neutral
Formula: C₈H₈OS

SMILES:

s1c2c(cc1)C(=O)CCC2

InChI:

InChI=1/C8H8OS/c9-7-2-1-3-8-6(7)4-5-10-8/h4-5H,1-3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6583 kcal/mol

Physical Properties
Molecular Weight: 152.217 g/mol	logS: -1.76402	SlogP: 2.26707	Reactive groups: 0

Topological Properties
Globularity: 0.0864271	Sterimol/B1: 2.91028	Sterimol/B2: 2.93476	Sterimol/B3: 3.71375
Sterimol/B4: 4.70624	Sterimol/L: 9.90928

Surface and Volume Properties
Accessible surface: 319.491	Positive charged surface: 167.526	Negative charged surface: 151.965	Volume: 143.875
Hydrophobic surface: 277.402	Hydrophilic surface: 42.089

Pharmacophoric Properties
Hydrogen bond donors: 0	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.