MMsINC Database Search


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MMsINC code: MMs02874851

Type: Ionized
Formula: C₁₇H₁₅O₃S-

SMILES:

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

InChI:

InChI=1/C17H16O3S/c1-2-21-14-9-7-12(8-10-14)15-6-4-3-5-13(15)11-16(18)17(19)20/h3-10H,2,11H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2735 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -5.78254	SlogP: 2.32707	Reactive groups: 0

Topological Properties
Globularity: 0.0858413	Sterimol/B1: 3.06053	Sterimol/B2: 4.40969	Sterimol/B3: 4.87446
Sterimol/B4: 6.49549	Sterimol/L: 15.3154

Surface and Volume Properties
Accessible surface: 541.255	Positive charged surface: 290.224	Negative charged surface: 250.749	Volume: 288.625
Hydrophobic surface: 370.475	Hydrophilic surface: 170.78

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:

MMs02874850
PUBCHEM-ZINC02135479