MMsINC Database Search


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MMsINC code: MMs02338117

Type: Neutral
Formula: C₁₆H₁₄O₃S

SMILES:

S(C(C(O)=O)(c1ccccc1)c1ccccc1)C(=O)C

InChI:

InChI=1/C16H14O3S/c1-12(17)20-16(15(18)19,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.062 kcal/mol

Physical Properties
Molecular Weight: 286.351 g/mol	logS: -4.50873	SlogP: 3.606	Reactive groups: 0

Topological Properties
Globularity: 0.395139	Sterimol/B1: 1.99754	Sterimol/B2: 4.28028	Sterimol/B3: 5.37596
Sterimol/B4: 8.53445	Sterimol/L: 12.0048

Surface and Volume Properties
Accessible surface: 478.956	Positive charged surface: 258.16	Negative charged surface: 220.796	Volume: 263.625
Hydrophobic surface: 373.328	Hydrophilic surface: 105.628

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

MMs02338118
NCID-ZINC01710971