MMsINC Database Search


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MMsINC code: MMs01991420

Type: Neutral
Formula: C₁₁H₉NO₃S

SMILES:

s1c(ccc1C(O)=O)-c1ccc(OC)nc1

InChI:

InChI=1/C11H9NO3S/c1-15-10-5-2-7(6-12-10)8-3-4-9(16-8)11(13)14/h2-6H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5116 kcal/mol

Physical Properties
Molecular Weight: 235.263 g/mol	logS: -2.65963	SlogP: 2.5169	Reactive groups: 0

Topological Properties
Globularity: 0.0045988	Sterimol/B1: 2.3745	Sterimol/B2: 2.37462	Sterimol/B3: 3.31284
Sterimol/B4: 4.57778	Sterimol/L: 15.5145

Surface and Volume Properties
Accessible surface: 435.444	Positive charged surface: 256.755	Negative charged surface: 178.689	Volume: 209.375
Hydrophobic surface: 309.351	Hydrophilic surface: 126.093

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01991421
IFLAB-ZINC02458598