MMsINC Database Search


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MMsINC code: MMs03082009

Type: Neutral
Formula: C₉H₁₀O₂S

SMILES:

SC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C9H10O2S/c10-9(11)8(12)6-7-4-2-1-3-5-7/h1-5,8,12H,6H2,(H,10,11)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0061 kcal/mol

Physical Properties
Molecular Weight: 182.243 g/mol	logS: -2.40421	SlogP: 1.61207	Reactive groups: 1

Topological Properties
Globularity: 0.0782979	Sterimol/B1: 3.17465	Sterimol/B2: 3.22833	Sterimol/B3: 3.62768
Sterimol/B4: 3.8235	Sterimol/L: 12.0682

Surface and Volume Properties
Accessible surface: 370.404	Positive charged surface: 189.929	Negative charged surface: 180.475	Volume: 171.375
Hydrophobic surface: 236.256	Hydrophilic surface: 134.148

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03082010
PUBCHEM-ZINC03873622