MMsINC Database Search


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MMsINC code: MMs02338798

Type: Neutral
Formula: C₁₄H₁₂O₄S

SMILES:

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

InChI:

InChI=1/C14H12O4S/c15-14(16)13(11-7-3-1-4-8-11)19(17,18)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0956 kcal/mol

Physical Properties
Molecular Weight: 276.312 g/mol	logS: -3.28931	SlogP: 2.3817	Reactive groups: 0

Topological Properties
Globularity: 0.0822952	Sterimol/B1: 3.29394	Sterimol/B2: 3.73161	Sterimol/B3: 4.24439
Sterimol/B4: 4.35053	Sterimol/L: 14.5332

Surface and Volume Properties
Accessible surface: 467.272	Positive charged surface: 225.965	Negative charged surface: 241.307	Volume: 240.875
Hydrophobic surface: 348.415	Hydrophilic surface: 118.857

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02338799
NCID-ZINC01711909