MMsINC Database Search


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MMsINC code: MMs02219074

Type: Neutral
Formula: C₁₆H₁₄O₄S₂

SMILES:

S(Sc1ccc(cc1)CC(O)=O)c1ccc(cc1)CC(O)=O

InChI:

InChI=1/C16H14O4S2/c17-15(18)9-11-1-5-13(6-2-11)21-22-14-7-3-12(4-8-14)10-16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6966 kcal/mol

Physical Properties
Molecular Weight: 334.416 g/mol	logS: -5.39568	SlogP: 3.74014	Reactive groups: 1

Topological Properties
Globularity: 0.0992735	Sterimol/B1: 2.73679	Sterimol/B2: 4.62792	Sterimol/B3: 4.74528
Sterimol/B4: 6.34187	Sterimol/L: 14.0955

Surface and Volume Properties
Accessible surface: 563.931	Positive charged surface: 297.85	Negative charged surface: 266.081	Volume: 296.75
Hydrophobic surface: 375.033	Hydrophilic surface: 188.898

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02219075
NCID-ZINC01555358