MMsINC Database Search


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MMsINC code: MMs02093599

Type: Neutral
Formula: C₁₃H₁₂O₂S

SMILES:

s1c(ccc1C(=O)C)-c1ccc(OC)cc1

InChI:

InChI=1/C13H12O2S/c1-9(14)12-7-8-13(16-12)10-3-5-11(15-2)6-4-10/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0169 kcal/mol

Physical Properties
Molecular Weight: 232.303 g/mol	logS: -3.94938	SlogP: 3.6263	Reactive groups: 0

Topological Properties
Globularity: 0.00769341	Sterimol/B1: 2.37814	Sterimol/B2: 2.5123	Sterimol/B3: 3.12724
Sterimol/B4: 5.19842	Sterimol/L: 15.8192

Surface and Volume Properties
Accessible surface: 446.31	Positive charged surface: 247.71	Negative charged surface: 198.6	Volume: 222.75
Hydrophobic surface: 394.103	Hydrophilic surface: 52.207

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.