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MMsINC code: MMs00501594

Type: Neutral
Formula: C₁₁H₁₀O₃S

SMILES:

S(Cc1cc2cc(oc2cc1)C(O)=O)C

InChI:

InChI=1/C11H10O3S/c1-15-6-7-2-3-9-8(4-7)5-10(14-9)11(12)13/h2-5H,6H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7051 kcal/mol

Physical Properties
Molecular Weight: 222.264 g/mol	logS: -3.91797	SlogP: 3.2604	Reactive groups: 0

Topological Properties
Globularity: 0.0246575	Sterimol/B1: 2.62695	Sterimol/B2: 3.04278	Sterimol/B3: 3.28528
Sterimol/B4: 5.16056	Sterimol/L: 15.0941

Surface and Volume Properties
Accessible surface: 436.576	Positive charged surface: 236.885	Negative charged surface: 193.63	Volume: 201.5
Hydrophobic surface: 279.829	Hydrophilic surface: 156.747

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

MMs00501595
CHEMBLOCK-ZINC00140956