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MMsINC code: MMs01062777

Type: Neutral
Formula: C₁₄H₁₄O₄S

SMILES:

S(=O)(Cc1ccc(cc1)C)Cc1oc(cc1)C(O)=O

InChI:

InChI=1/C14H14O4S/c1-10-2-4-11(5-3-10)8-19(17)9-12-6-7-13(18-12)14(15)16/h2-7H,8-9H2,1H3,(H,15,16)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1972 kcal/mol

Physical Properties
Molecular Weight: 278.328 g/mol	logS: -3.7348	SlogP: 3.26792	Reactive groups: 0

Topological Properties
Globularity: 0.067205	Sterimol/B1: 2.4801	Sterimol/B2: 3.52355	Sterimol/B3: 4.7392
Sterimol/B4: 4.8409	Sterimol/L: 16.8151

Surface and Volume Properties
Accessible surface: 527.526	Positive charged surface: 307.825	Negative charged surface: 219.7	Volume: 254.25
Hydrophobic surface: 382.863	Hydrophilic surface: 144.663

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

MMs01062778
CHEMDIV-ZINC06919220