MMsINC Database Search


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MMsINC code: MMs02552985

Type: Neutral
Formula: C₁₁H₈O₂S

SMILES:

s1cc(cc1)-c1ccccc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2407 kcal/mol

Physical Properties
Molecular Weight: 204.249 g/mol	logS: -3.43441	SlogP: 3.1133	Reactive groups: 0

Topological Properties
Globularity: 0.0907583	Sterimol/B1: 2.54711	Sterimol/B2: 2.76116	Sterimol/B3: 3.48836
Sterimol/B4: 6.80333	Sterimol/L: 11.3089

Surface and Volume Properties
Accessible surface: 381.62	Positive charged surface: 185.16	Negative charged surface: 196.46	Volume: 185.25
Hydrophobic surface: 305.517	Hydrophilic surface: 76.103

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02552986
OAKWOOD-ZINC04299329