MMsINC Database Search


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MMsINC code: MMs02480968

Type: Ionized
Formula: C₁₈H₁₁O₃S-

SMILES:

S1c2c(cccc2)C(=O)C(\C=C/C(=O)[O-])=C1c1ccccc1

InChI:

InChI=1/C18H12O3S/c19-16(20)11-10-14-17(21)13-8-4-5-9-15(13)22-18(14)12-6-2-1-3-7-12/h1-11H,(H,19,20)/p-1/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8594 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -5.37529	SlogP: 2.6924	Reactive groups: 1

Topological Properties
Globularity: 0.155296	Sterimol/B1: 3.27038	Sterimol/B2: 4.04701	Sterimol/B3: 4.10833
Sterimol/B4: 6.25102	Sterimol/L: 14.3081

Surface and Volume Properties
Accessible surface: 498.439	Positive charged surface: 242.127	Negative charged surface: 256.313	Volume: 282
Hydrophobic surface: 356.084	Hydrophilic surface: 142.355

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:

MMs02480967
NCID-ZINC05618613