MMsINC Database Search


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MMsINC code: MMs00045042

Type: Neutral
Formula: C₁₁H₈O₂S

SMILES:

s1c(ccc1C(O)=O)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3069 kcal/mol

Physical Properties
Molecular Weight: 204.249 g/mol	logS: -3.55613	SlogP: 3.1133	Reactive groups: 0

Topological Properties
Globularity: 2.85004e-07	Sterimol/B1: 2.18026	Sterimol/B2: 2.18974	Sterimol/B3: 3.58342
Sterimol/B4: 4.15749	Sterimol/L: 13.3439

Surface and Volume Properties
Accessible surface: 395.635	Positive charged surface: 174.488	Negative charged surface: 221.147	Volume: 186.125
Hydrophobic surface: 295.395	Hydrophilic surface: 100.24

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

MMs00045043
APOLLO-ZINC00158686