MMsINC Database Search


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MMsINC code: MMs00126603

Type: Ionized
Formula: C₉H₉N₂O₂S-

SMILES:

S=C(Nc1ccc(cc1)C(=O)[O-])NC

InChI:

InChI=1/C9H10N2O2S/c1-10-9(14)11-7-4-2-6(3-5-7)8(12)13/h2-5H,1H3,(H,12,13)(H2,10,11,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4659 kcal/mol

Physical Properties
Molecular Weight: 209.249 g/mol	logS: -2.87468	SlogP: -0.0337	Reactive groups: 0

Topological Properties
Globularity: 0.0117213	Sterimol/B1: 2.14191	Sterimol/B2: 3.22301	Sterimol/B3: 3.94827
Sterimol/B4: 4.11528	Sterimol/L: 14.0285

Surface and Volume Properties
Accessible surface: 404.246	Positive charged surface: 214.138	Negative charged surface: 190.108	Volume: 189.875
Hydrophobic surface: 216.872	Hydrophilic surface: 187.374

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

MMs00126602
ASINEX-ZINC00378220