MMsINC Database Search


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MMsINC code: MMs02414906

Type: Ionized
Formula: C₁₈H₉O₆S-

SMILES:

S(=O)(=O)([O-])c1c2c(C(=O)c3c(cccc3)C2=O)c(O)c2c1cccc2

InChI:

InChI=1/C18H10O6S/c19-15-9-5-1-2-6-10(9)17(21)14-13(15)16(20)11-7-3-4-8-12(11)18(14)25(22,23)24/h1-8,20H,(H,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1913 kcal/mol

Physical Properties
Molecular Weight: 353.33 g/mol	logS: -5.52252	SlogP: 2.2249	Reactive groups: 0

Topological Properties
Globularity: 0.019843	Sterimol/B1: 2.51236	Sterimol/B2: 3.55509	Sterimol/B3: 3.61653
Sterimol/B4: 6.62169	Sterimol/L: 14.8248

Surface and Volume Properties
Accessible surface: 494.802	Positive charged surface: 209.695	Negative charged surface: 276.659	Volume: 283.75
Hydrophobic surface: 322.211	Hydrophilic surface: 172.591

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 3	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:

MMs02414905
NCID-ZINC04900359