MMsINC Database Search


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MMsINC code: MMs02544712

Type: Ionized
Formula: C₈H₇N₂O₃S-

SMILES:

S=C(Nc1cc(O)c(cc1)C(=O)[O-])N

InChI:

InChI=1/C8H8N2O3S/c9-8(14)10-4-1-2-5(7(12)13)6(11)3-4/h1-3,11H,(H,12,13)(H3,9,10,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.215124 kcal/mol

Physical Properties
Molecular Weight: 211.221 g/mol	logS: -2.43715	SlogP: -0.5888	Reactive groups: 0

Topological Properties
Globularity: 1.81065e-08	Sterimol/B1: 2.33264	Sterimol/B2: 2.33336	Sterimol/B3: 2.45688
Sterimol/B4: 5.99408	Sterimol/L: 12.6337

Surface and Volume Properties
Accessible surface: 374.846	Positive charged surface: 166.887	Negative charged surface: 207.959	Volume: 175.375
Hydrophobic surface: 110.086	Hydrophilic surface: 264.76

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

MMs02544711
OAKWOOD-ZINC02528931