MMsINC Database Search


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MMsINC code: MMs02194660

Type: Neutral
Formula: C₁₄H₁₂O₄S₂

SMILES:

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

InChI:

InChI=1/C14H12O4S2/c1-20(17,18)13-8-6-12(7-9-13)19-11-4-2-10(3-5-11)14(15)16/h2-9H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3694 kcal/mol

Physical Properties
Molecular Weight: 308.378 g/mol	logS: -4.34023	SlogP: 2.9395	Reactive groups: 0

Topological Properties
Globularity: 0.082141	Sterimol/B1: 2.15475	Sterimol/B2: 3.25564	Sterimol/B3: 4.33432
Sterimol/B4: 6.56549	Sterimol/L: 14.8352

Surface and Volume Properties
Accessible surface: 510.327	Positive charged surface: 240.573	Negative charged surface: 269.754	Volume: 263.625
Hydrophobic surface: 310.843	Hydrophilic surface: 199.484

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

MMs02194661
NANOSIN-ZINC01504728