MMsINC Database Search


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MMsINC code: MMs02348621

Type: Ionized
Formula: C₁₅H₁₃O₂S-

SMILES:

S(C(CC(=O)[O-])c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H14O2S/c16-15(17)11-14(12-7-3-1-4-8-12)18-13-9-5-2-6-10-13/h1-10,14H,11H2,(H,16,17)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7422 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -4.31239	SlogP: 2.7555	Reactive groups: 0

Topological Properties
Globularity: 0.133203	Sterimol/B1: 2.34292	Sterimol/B2: 2.97783	Sterimol/B3: 4.08713
Sterimol/B4: 8.78182	Sterimol/L: 12.3511

Surface and Volume Properties
Accessible surface: 476.438	Positive charged surface: 232.989	Negative charged surface: 243.449	Volume: 250.5
Hydrophobic surface: 365.987	Hydrophilic surface: 110.451

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02348620
NCID-ZINC01724661