MMsINC Database Search


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MMsINC code: MMs00500981

Type: Neutral
Formula: C₁₄H₁₂O₄S

SMILES:

S(=O)(=O)(Cc1ccccc1)c1ccccc1C(O)=O

InChI:

InChI=1/C14H12O4S/c15-14(16)12-8-4-5-9-13(12)19(17,18)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5208 kcal/mol

Physical Properties
Molecular Weight: 276.312 g/mol	logS: -3.26287	SlogP: 2.6251	Reactive groups: 0

Topological Properties
Globularity: 0.0405859	Sterimol/B1: 2.99479	Sterimol/B2: 3.59197	Sterimol/B3: 4.03651
Sterimol/B4: 5.26996	Sterimol/L: 14.5516

Surface and Volume Properties
Accessible surface: 462.227	Positive charged surface: 239.792	Negative charged surface: 222.435	Volume: 241.625
Hydrophobic surface: 352.492	Hydrophilic surface: 109.735

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00500982
CHEMBLOCK-ZINC00129652