MMsINC Database Search


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MMsINC code: MMs02660511

Type: Ionized
Formula: C₁₅H₁₃O₂S₂-

SMILES:

S(c1ccccc1C(=O)[O-])c1ccc(SCC)cc1

InChI:

InChI=1/C15H14O2S2/c1-2-18-11-7-9-12(10-8-11)19-14-6-4-3-5-13(14)15(16)17/h3-10H,2H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9167 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -5.8086	SlogP: 3.3133	Reactive groups: 0

Topological Properties
Globularity: 0.151357	Sterimol/B1: 3.02396	Sterimol/B2: 4.28596	Sterimol/B3: 4.34238
Sterimol/B4: 5.78344	Sterimol/L: 14.6038

Surface and Volume Properties
Accessible surface: 516.967	Positive charged surface: 251.076	Negative charged surface: 265.891	Volume: 272
Hydrophobic surface: 355.945	Hydrophilic surface: 161.022

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02660510
PUBCHEM-ZINC00346922