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MMsINC code: MMs03538619

Type: Ionized
Formula: C₉H₇NO₇S-2

SMILES:

S(Oc1cc(ccc1)C(=O)NCC(=O)[O-])(=O)(=O)[O-]

InChI:

InChI=1/C9H9NO7S/c11-8(12)5-10-9(13)6-2-1-3-7(4-6)17-18(14,15)16/h1-4H,5H2,(H,10,13)(H,11,12)(H,14,15,16)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2486 kcal/mol

Physical Properties
Molecular Weight: 273.221 g/mol	logS: -2.04167	SlogP: -1.9947	Reactive groups: 0

Topological Properties
Globularity: 0.0649256	Sterimol/B1: 2.56513	Sterimol/B2: 2.90385	Sterimol/B3: 4.18887
Sterimol/B4: 5.95328	Sterimol/L: 14.889

Surface and Volume Properties
Accessible surface: 444.678	Positive charged surface: 167.161	Negative charged surface: 277.518	Volume: 204.125
Hydrophobic surface: 177.066	Hydrophilic surface: 267.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03538618
PUBCHEM-ZINC06092505