MMsINC Database Search


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MMsINC code: MMs02709720

Type: Ionized
Formula: C₁₅H₁₃O₂S-

SMILES:

S(Cc1ccc(cc1)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C15H14O2S/c1-11-2-8-14(9-3-11)18-10-12-4-6-13(7-5-12)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)=52.3966 kcal/mol

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

Topological Properties
Globularity: 0.0524201	Sterimol/B1: 3.1482	Sterimol/B2: 3.43857	Sterimol/B3: 3.63269
Sterimol/B4: 4.22602	Sterimol/L: 17.1038

Surface and Volume Properties
Accessible surface: 496.952	Positive charged surface: 242.71	Negative charged surface: 254.241	Volume: 250.875
Hydrophobic surface: 374.219	Hydrophilic surface: 122.733

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:

MMs02709719
PUBCHEM-ZINC00581578