MMsINC Database Search


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MMsINC code: MMs02331408

Type: Ionized
Formula: C₁₄H₁₁O₃S-

SMILES:

S(=O)(=O)([O-])\C(=C/c1ccccc1)\c1ccccc1

InChI:

InChI=1/C14H12O3S/c15-18(16,17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H,(H,15,16,17)/p-1/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5885 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -3.78978	SlogP: 2.7299	Reactive groups: 0

Topological Properties
Globularity: 0.0808378	Sterimol/B1: 2.61594	Sterimol/B2: 3.75278	Sterimol/B3: 4.44807
Sterimol/B4: 4.61183	Sterimol/L: 14.4406

Surface and Volume Properties
Accessible surface: 461.465	Positive charged surface: 219.594	Negative charged surface: 241.871	Volume: 236
Hydrophobic surface: 373.671	Hydrophilic surface: 87.794

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	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:

MMs02331407
NCID-ZINC01702012