MMsINC Database Search


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MMsINC code: MMs03546911

Type: Ionized
Formula: C₁₄H₉O₅S-

SMILES:

S(=O)(=O)([O-])c1cc2c(c3c(cccc3)c(O)c2O)cc1

InChI:

InChI=1/C14H10O5S/c15-13-11-4-2-1-3-9(11)10-6-5-8(20(17,18)19)7-12(10)14(13)16/h1-7,15-16H,(H,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4932 kcal/mol

Physical Properties
Molecular Weight: 289.287 g/mol	logS: -4.53833	SlogP: 2.3083	Reactive groups: 0

Topological Properties
Globularity: 0.0120877	Sterimol/B1: 2.44346	Sterimol/B2: 2.59514	Sterimol/B3: 3.27127
Sterimol/B4: 6.80358	Sterimol/L: 13.7489

Surface and Volume Properties
Accessible surface: 450.227	Positive charged surface: 170.849	Negative charged surface: 257.486	Volume: 233.875
Hydrophobic surface: 264.511	Hydrophilic surface: 185.716

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03546910
PUBCHEM-ZINC06117864