MMsINC Database Search


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MMsINC code: MMs02874192

Type: Ionized
Formula: C₁₆H₁₃O₃S-

SMILES:

S(C)c1ccc(cc1)-c1ccccc1CC(=O)C(=O)[O-]

InChI:

InChI=1/C16H14O3S/c1-20-13-8-6-11(7-9-13)14-5-3-2-4-12(14)10-15(17)16(18)19/h2-9H,10H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1834 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -5.45533	SlogP: 1.93697	Reactive groups: 0

Topological Properties
Globularity: 0.121955	Sterimol/B1: 2.72167	Sterimol/B2: 4.6248	Sterimol/B3: 4.65476
Sterimol/B4: 6.63232	Sterimol/L: 14.4554

Surface and Volume Properties
Accessible surface: 514.808	Positive charged surface: 245.44	Negative charged surface: 268.015	Volume: 269.625
Hydrophobic surface: 354.723	Hydrophilic surface: 160.085

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02874191
PUBCHEM-ZINC02127656