MMsINC Database Search


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MMsINC code: MMs00003969

Type: Neutral
Formula: C₁₀H₈OS

SMILES:

s1cc(c2c1cccc2)C(=O)C

InChI:

InChI=1/C10H8OS/c1-7(11)9-6-12-10-5-3-2-4-8(9)10/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2287 kcal/mol

Physical Properties
Molecular Weight: 176.239 g/mol	logS: -3.19758	SlogP: 3.1039	Reactive groups: 0

Topological Properties
Globularity: 0.0118577	Sterimol/B1: 2.18372	Sterimol/B2: 2.51305	Sterimol/B3: 3.35299
Sterimol/B4: 5.11483	Sterimol/L: 11.2896

Surface and Volume Properties
Accessible surface: 352.564	Positive charged surface: 158.227	Negative charged surface: 188.734	Volume: 167.625
Hydrophobic surface: 317.938	Hydrophilic surface: 34.626

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.