MMsINC Database Search


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MMsINC code: MMs00045059

Type: Neutral
Formula: C₁₁H₈O₂S

SMILES:

s1cccc1-c1ccc(cc1)C(O)=O

InChI:

InChI=1/C11H8O2S/c12-11(13)9-5-3-8(4-6-9)10-2-1-7-14-10/h1-7H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0788 kcal/mol

Physical Properties
Molecular Weight: 204.249 g/mol	logS: -3.40321	SlogP: 3.1133	Reactive groups: 0

Topological Properties
Globularity: 6.17722e-07	Sterimol/B1: 2.18351	Sterimol/B2: 2.18649	Sterimol/B3: 2.83944
Sterimol/B4: 4.46024	Sterimol/L: 13.6065

Surface and Volume Properties
Accessible surface: 388.33	Positive charged surface: 174.21	Negative charged surface: 214.121	Volume: 187
Hydrophobic surface: 291.182	Hydrophilic surface: 97.148

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

MMs00045060
APOLLO-ZINC00158700