MMsINC Database Search


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MMsINC code: MMs00837140

Type: Neutral
Formula: C₁₄H₁₂O₄S

SMILES:

S(=O)(=O)(c1ccc(cc1)C(OC)=O)c1ccccc1

InChI:

InChI=1/C14H12O4S/c1-18-14(15)11-7-9-13(10-8-11)19(16,17)12-5-3-2-4-6-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5057 kcal/mol

Physical Properties
Molecular Weight: 276.312 g/mol	logS: -3.73116	SlogP: 2.306	Reactive groups: 0

Topological Properties
Globularity: 0.111545	Sterimol/B1: 2.9614	Sterimol/B2: 3.37236	Sterimol/B3: 4.9141
Sterimol/B4: 5.36985	Sterimol/L: 14.6691

Surface and Volume Properties
Accessible surface: 489.729	Positive charged surface: 263.958	Negative charged surface: 225.771	Volume: 246.5
Hydrophobic surface: 390.604	Hydrophilic surface: 99.125

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.