MMsINC Database Search


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MMsINC code: MMs01093561

Type: Ionized
Formula: C₇H₅NO₅S-2

SMILES:

S(=O)(=O)([O-])c1cc(cc(N)c1)C(=O)[O-]

InChI:

InChI=1/C7H7NO5S/c8-5-1-4(7(9)10)2-6(3-5)14(11,12)13/h1-3H,8H2,(H,9,10)(H,11,12,13)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7786 kcal/mol

Physical Properties
Molecular Weight: 215.185 g/mol	logS: -1.4572	SlogP: -1.4636	Reactive groups: 0

Topological Properties
Globularity: 0.0380028	Sterimol/B1: 2.54071	Sterimol/B2: 3.22842	Sterimol/B3: 4.53364
Sterimol/B4: 5.46709	Sterimol/L: 10.235

Surface and Volume Properties
Accessible surface: 358.239	Positive charged surface: 123.234	Negative charged surface: 235.005	Volume: 157.875
Hydrophobic surface: 91.8597	Hydrophilic surface: 266.3793

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

MMs01093560
CHEMSTAR-ZINC04065217