MMsINC Database Search


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MMsINC code: MMs02685090

Type: Ionized
Formula: C₁₆H₁₅O₄S₂-

SMILES:

S(=O)(=O)(CCSc1cc(ccc1)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C16H16O4S2/c1-12-5-7-15(8-6-12)22(19,20)10-9-21-14-4-2-3-13(11-14)16(17)18/h2-8,11H,9-10H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9054 kcal/mol

Physical Properties
Molecular Weight: 335.424 g/mol	logS: -5.04508	SlogP: 1.92452	Reactive groups: 0

Topological Properties
Globularity: 0.02663	Sterimol/B1: 3.0142	Sterimol/B2: 4.45506	Sterimol/B3: 4.58972
Sterimol/B4: 4.68756	Sterimol/L: 18.8908

Surface and Volume Properties
Accessible surface: 580.682	Positive charged surface: 268.308	Negative charged surface: 312.374	Volume: 298.875
Hydrophobic surface: 398.095	Hydrophilic surface: 182.587

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02685089
PUBCHEM-ZINC00446166