MMsINC Database Search


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MMsINC code: MMs02326823

Type: Ionized
Formula: C₁₁H₉O₄S-

SMILES:

S(=O)(=O)([O-])Cc1c2c(ccc1O)cccc2

InChI:

InChI=1/C11H10O4S/c12-11-6-5-8-3-1-2-4-9(8)10(11)7-16(13,14)15/h1-6,12H,7H2,(H,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.296 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -2.96644	SlogP: 1.857	Reactive groups: 0

Topological Properties
Globularity: 0.0615212	Sterimol/B1: 3.13714	Sterimol/B2: 3.45607	Sterimol/B3: 3.5435
Sterimol/B4: 5.85948	Sterimol/L: 11.6056

Surface and Volume Properties
Accessible surface: 391.891	Positive charged surface: 160.952	Negative charged surface: 220.707	Volume: 195
Hydrophobic surface: 266.309	Hydrophilic surface: 125.582

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02326822
NCID-ZINC01696001