MMsINC Database Search


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MMsINC code: MMs02158368

Type: Ionized
Formula: C₂₁H₁₃O₂S-

SMILES:

S(c1c2c(cccc2C(=O)[O-])ccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H14O2S/c22-21(23)17-11-3-8-15-9-5-13-19(20(15)17)24-18-12-4-7-14-6-1-2-10-16(14)18/h1-13H,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.65 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -8.21575	SlogP: 4.5077	Reactive groups: 0

Topological Properties
Globularity: 0.212754	Sterimol/B1: 2.32264	Sterimol/B2: 2.57225	Sterimol/B3: 6.57551
Sterimol/B4: 7.75279	Sterimol/L: 13.4536

Surface and Volume Properties
Accessible surface: 531.215	Positive charged surface: 238.439	Negative charged surface: 277.285	Volume: 311.25
Hydrophobic surface: 447.66	Hydrophilic surface: 83.555

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:

MMs02158367
MAYBRIDGE-ZINC02144098