MMsINC Database Search


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MMsINC code: MMs03540428

Type: Ionized
Formula: C₁₇H₉O₅S-

SMILES:

S(=O)(=O)([O-])c1cc2c(-c3c4c(cccc4c(O)cc3)C2=O)cc1

InChI:

InChI=1/C17H10O5S/c18-15-7-6-11-10-5-4-9(23(20,21)22)8-14(10)17(19)13-3-1-2-12(15)16(11)13/h1-8,18H,(H,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3473 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -5.87609	SlogP: 2.6609	Reactive groups: 0

Topological Properties
Globularity: 0.0094153	Sterimol/B1: 2.52814	Sterimol/B2: 2.76224	Sterimol/B3: 3.30027
Sterimol/B4: 7.31458	Sterimol/L: 14.2642

Surface and Volume Properties
Accessible surface: 489.433	Positive charged surface: 179.979	Negative charged surface: 287.312	Volume: 264.625
Hydrophobic surface: 297.103	Hydrophilic surface: 192.33

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:

MMs03540427
PUBCHEM-ZINC06094261