MMsINC Database Search


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MMsINC code: MMs02876510

Type: Ionized
Formula: C₁₇H₁₁O₂S-

SMILES:

S(c1c2c(cccc2C(=O)[O-])ccc1)c1ccccc1

InChI:

InChI=1/C17H12O2S/c18-17(19)14-10-4-6-12-7-5-11-15(16(12)14)20-13-8-2-1-3-9-13/h1-11H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3816 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -6.33787	SlogP: 3.3545	Reactive groups: 0

Topological Properties
Globularity: 0.155401	Sterimol/B1: 2.4731	Sterimol/B2: 4.42825	Sterimol/B3: 5.67939
Sterimol/B4: 5.94038	Sterimol/L: 13.0978

Surface and Volume Properties
Accessible surface: 480.072	Positive charged surface: 212.421	Negative charged surface: 258.108	Volume: 262.625
Hydrophobic surface: 388.901	Hydrophilic surface: 91.171

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:

MMs02876509
PUBCHEM-ZINC02144096