MMsINC Database Search


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MMsINC code: MMs02332896

Type: Neutral
Formula: C₁₃H₁₀O₅S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9516 kcal/mol

Physical Properties
Molecular Weight: 278.284 g/mol	logS: -3.32158	SlogP: 1.35527	Reactive groups: 0

Topological Properties
Globularity: 0.0357283	Sterimol/B1: 2.64156	Sterimol/B2: 2.97124	Sterimol/B3: 4.13437
Sterimol/B4: 5.40396	Sterimol/L: 13.1606

Surface and Volume Properties
Accessible surface: 449.369	Positive charged surface: 215.748	Negative charged surface: 222.55	Volume: 224
Hydrophobic surface: 234.487	Hydrophilic surface: 214.882

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02332897
NCID-ZINC01703954