MMsINC Database Search


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MMsINC code: MMs02332897

Type: Ionized
Formula: C₁₃H₉O₅S-

SMILES:

S(=O)(=O)([O-])c1cc2c(cc1)c(O)cc1c2CCC1=O

InChI:

InChI=1/C13H10O5S/c14-12-4-3-8-10-5-7(19(16,17)18)1-2-9(10)13(15)6-11(8)12/h1-2,5-6,15H,3-4H2,(H,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6474 kcal/mol

Physical Properties
Molecular Weight: 277.276 g/mol	logS: -3.3931	SlogP: 1.57837	Reactive groups: 0

Topological Properties
Globularity: 0.0316017	Sterimol/B1: 2.94949	Sterimol/B2: 3.14122	Sterimol/B3: 4.58318
Sterimol/B4: 5.64561	Sterimol/L: 12.7526

Surface and Volume Properties
Accessible surface: 437.255	Positive charged surface: 181.585	Negative charged surface: 245.125	Volume: 223.25
Hydrophobic surface: 234.267	Hydrophilic surface: 202.988

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02332896
NCID-ZINC01703954