MMsINC Database Search


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MMsINC code: MMs02194661

Type: Ionized
Formula: C₁₄H₁₁O₄S₂-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5262 kcal/mol

Physical Properties
Molecular Weight: 307.37 g/mol	logS: -4.60068	SlogP: 1.6048	Reactive groups: 0

Topological Properties
Globularity: 0.0985818	Sterimol/B1: 2.71412	Sterimol/B2: 3.42137	Sterimol/B3: 3.7837
Sterimol/B4: 6.85508	Sterimol/L: 15.2112

Surface and Volume Properties
Accessible surface: 513.973	Positive charged surface: 211.995	Negative charged surface: 301.978	Volume: 264.25
Hydrophobic surface: 319.742	Hydrophilic surface: 194.231

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

search links for this molecule:

Parent related molecule:

MMs02194660
NANOSIN-ZINC01504728