MMsINC Database Search


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MMsINC code: MMs02668456

Type: Neutral
Formula: C₁₃H₁₂O₂S

SMILES:

s1cccc1C(Oc1cc(ccc1C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2304 kcal/mol

Physical Properties
Molecular Weight: 232.303 g/mol	logS: -3.94	SlogP: 3.58414	Reactive groups: 0

Topological Properties
Globularity: 0.0611857	Sterimol/B1: 2.39424	Sterimol/B2: 3.52503	Sterimol/B3: 3.75017
Sterimol/B4: 6.79039	Sterimol/L: 13.7767

Surface and Volume Properties
Accessible surface: 452.687	Positive charged surface: 224.531	Negative charged surface: 228.156	Volume: 220.75
Hydrophobic surface: 424.422	Hydrophilic surface: 28.265

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.