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MMsINC code: MMs00835246

Type: Neutral
Formula: C₁₃H₁₄O₃S

SMILES:

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

InChI:

InChI=1/C13H14O3S/c1-8(2)17-7-9-3-4-11-10(5-9)6-12(16-11)13(14)15/h3-6,8H,7H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2146 kcal/mol

Physical Properties
Molecular Weight: 250.318 g/mol	logS: -4.57239	SlogP: 4.039	Reactive groups: 0

Topological Properties
Globularity: 0.040074	Sterimol/B1: 2.7965	Sterimol/B2: 3.6425	Sterimol/B3: 3.79169
Sterimol/B4: 4.50672	Sterimol/L: 16.3857

Surface and Volume Properties
Accessible surface: 485.915	Positive charged surface: 284.477	Negative charged surface: 196.031	Volume: 236.375
Hydrophobic surface: 299.84	Hydrophilic surface: 186.075

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

MMs00835247
CHEMDIV-ZINC00169086