MMsINC Database Search


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MMsINC code: MMs02553252

Type: Neutral
Formula: C₁₃H₁₀O₂S

SMILES:

s1c(ccc1C=O)-c1ccccc1C(=O)C

InChI:

InChI=1/C13H10O2S/c1-9(15)11-4-2-3-5-12(11)13-7-6-10(8-14)16-13/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8047 kcal/mol

Physical Properties
Molecular Weight: 230.287 g/mol	logS: -3.90511	SlogP: 3.4302	Reactive groups: 1

Topological Properties
Globularity: 0.0609118	Sterimol/B1: 2.40673	Sterimol/B2: 2.82062	Sterimol/B3: 3.54072
Sterimol/B4: 7.5873	Sterimol/L: 12.7863

Surface and Volume Properties
Accessible surface: 420.965	Positive charged surface: 226.636	Negative charged surface: 194.329	Volume: 214.5
Hydrophobic surface: 338.663	Hydrophilic surface: 82.302

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.