MMsINC Database Search


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MMsINC code: MMs01838614

Type: Neutral
Formula: C₇H₆OS

SMILES:

s1c2c(cc1)C(=O)CC2

InChI:

InChI=1/C7H6OS/c8-6-1-2-7-5(6)3-4-9-7/h3-4H,1-2H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.257 kcal/mol

Physical Properties
Molecular Weight: 138.19 g/mol	logS: -1.56225	SlogP: 1.87697	Reactive groups: 0

Topological Properties
Globularity: 0.0552947	Sterimol/B1: 2.37871	Sterimol/B2: 2.3814	Sterimol/B3: 3.55949
Sterimol/B4: 4.70185	Sterimol/L: 9.21992

Surface and Volume Properties
Accessible surface: 300.741	Positive charged surface: 145.934	Negative charged surface: 154.807	Volume: 126.5
Hydrophobic surface: 251.337	Hydrophilic surface: 49.404

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.