MMsINC Database Search


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MMsINC code: MMs02886134

Type: Ionized
Formula: C₈H₈NO₅S-

SMILES:

S(Oc1ccc(NC(=O)C)cc1)(=O)(=O)[O-]

InChI:

InChI=1/C8H9NO5S/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7948 kcal/mol

Physical Properties
Molecular Weight: 230.22 g/mol	logS: -1.8487	SlogP: 0.484	Reactive groups: 0

Topological Properties
Globularity: 0.0190779	Sterimol/B1: 3.0396	Sterimol/B2: 3.03997	Sterimol/B3: 3.33295
Sterimol/B4: 4.30756	Sterimol/L: 14.4123

Surface and Volume Properties
Accessible surface: 407.339	Positive charged surface: 170.852	Negative charged surface: 236.487	Volume: 181.75
Hydrophobic surface: 222.453	Hydrophilic surface: 184.886

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

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Parent related molecule:

MMs02886133
PUBCHEM-ZINC02382375