MMsINC Database Search


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MMsINC code: MMs02659923

Type: Ionized
Formula: C₁₅H₁₃O₂S-

SMILES:

S(Cc1ccccc1C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C15H14O2S/c1-11-6-8-13(9-7-11)18-10-12-4-2-3-5-14(12)15(16)17/h2-9H,10H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4835 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -4.87795	SlogP: 2.91722	Reactive groups: 0

Topological Properties
Globularity: 0.0199891	Sterimol/B1: 2.57273	Sterimol/B2: 3.66934	Sterimol/B3: 4.57646
Sterimol/B4: 4.60934	Sterimol/L: 15.6091

Surface and Volume Properties
Accessible surface: 482.457	Positive charged surface: 241.612	Negative charged surface: 240.845	Volume: 251.375
Hydrophobic surface: 378.96	Hydrophilic surface: 103.497

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:

MMs02659922
PUBCHEM-ZINC00344468