MMsINC Database Search


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MMsINC code: MMs00825427

Type: Neutral
Formula: C₁₄H₁₂O₂S

SMILES:

s1cccc1C(=O)\C=C\c1ccccc1OC

InChI:

InChI=1/C14H12O2S/c1-16-13-6-3-2-5-11(13)8-9-12(15)14-7-4-10-17-14/h2-10H,1H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6985 kcal/mol

Physical Properties
Molecular Weight: 244.314 g/mol	logS: -3.82056	SlogP: 3.6528	Reactive groups: 1

Topological Properties
Globularity: 0.00381015	Sterimol/B1: 2.37199	Sterimol/B2: 2.37838	Sterimol/B3: 2.57482
Sterimol/B4: 7.14224	Sterimol/L: 14.586

Surface and Volume Properties
Accessible surface: 475.494	Positive charged surface: 247.828	Negative charged surface: 227.666	Volume: 235.5
Hydrophobic surface: 434.555	Hydrophilic surface: 40.939

Pharmacophoric Properties
Hydrogen bond donors: 0	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.