MMsINC Database Search


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MMsINC code: MMs02299274

Type: Neutral
Formula: C₉H₁₀O₂S

SMILES:

S(CC(O)=O)c1cc(ccc1)C

InChI:

InChI=1/C9H10O2S/c1-7-3-2-4-8(5-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9171 kcal/mol

Physical Properties
Molecular Weight: 182.243 g/mol	logS: -2.87604	SlogP: 2.17172	Reactive groups: 0

Topological Properties
Globularity: 0.0146965	Sterimol/B1: 2.37727	Sterimol/B2: 2.51221	Sterimol/B3: 2.58744
Sterimol/B4: 5.31651	Sterimol/L: 13.3511

Surface and Volume Properties
Accessible surface: 381.443	Positive charged surface: 206.323	Negative charged surface: 175.121	Volume: 171.5
Hydrophobic surface: 246.845	Hydrophilic surface: 134.598

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02299275
NCID-ZINC01662513