MMsINC Database Search


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MMsINC code: MMs02318344

Type: Neutral
Formula: C₁₀H₈OS

SMILES:

S=C1C=C(Oc2c1cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3763 kcal/mol

Physical Properties
Molecular Weight: 176.239 g/mol	logS: -4.04123	SlogP: 2.7008	Reactive groups: 0

Topological Properties
Globularity: 0.0126826	Sterimol/B1: 2.33418	Sterimol/B2: 2.51205	Sterimol/B3: 3.38557
Sterimol/B4: 6.43631	Sterimol/L: 11.0147

Surface and Volume Properties
Accessible surface: 359.198	Positive charged surface: 169.944	Negative charged surface: 189.254	Volume: 169.375
Hydrophobic surface: 288.57	Hydrophilic surface: 70.628

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.