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MMsINC code: MMs01251328

Type: Ionized
Formula: C₈H₇N₂O₄S-

SMILES:

S(=O)(=O)([O-])c1[nH]c2c(n1)cc(OC)cc2

InChI:

InChI=1/C8H8N2O4S/c1-14-5-2-3-6-7(4-5)10-8(9-6)15(11,12)13/h2-4H,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)=43.309 kcal/mol

Physical Properties
Molecular Weight: 227.22 g/mol	logS: -2.57829	SlogP: 0.4756	Reactive groups: 0

Topological Properties
Globularity: 0.0223815	Sterimol/B1: 3.052	Sterimol/B2: 3.0548	Sterimol/B3: 3.51764
Sterimol/B4: 4.43256	Sterimol/L: 13.1104

Surface and Volume Properties
Accessible surface: 391.587	Positive charged surface: 195.101	Negative charged surface: 196.486	Volume: 177.5
Hydrophobic surface: 218.814	Hydrophilic surface: 172.773

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01251327
ENAMINE-ZINC02475958