MMsINC Database Search


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MMsINC code: MMs00284058

Type: Ionized
Formula: C₈H₈NO₅S-

SMILES:

S(=O)(=O)([O-])CC[n+]1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C8H9NO5S/c10-8(11)7-2-1-3-9(6-7)4-5-15(12,13)14/h1-3,6H,4-5H2,(H-,10,11,12,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.84151 kcal/mol

Physical Properties
Molecular Weight: 230.22 g/mol	logS: -0.31828	SlogP: -1.8508	Reactive groups: 0

Topological Properties
Globularity: 0.0668732	Sterimol/B1: 2.53457	Sterimol/B2: 2.92498	Sterimol/B3: 3.25397
Sterimol/B4: 6.41194	Sterimol/L: 12.7124

Surface and Volume Properties
Accessible surface: 393.281	Positive charged surface: 173.537	Negative charged surface: 219.744	Volume: 180.5
Hydrophobic surface: 156.762	Hydrophilic surface: 236.519

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 5	Basic groups: 1
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:

MMs00284057
ASINEX-ZINC03040197