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MMsINC code: MMs02101037

Type: Ionized
Formula: C₉H₉N₂O₂S-

SMILES:

S=C(Nc1ccc(cc1C)C(=O)[O-])N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7901 kcal/mol

Physical Properties
Molecular Weight: 209.249 g/mol	logS: -2.95957	SlogP: 0.01402	Reactive groups: 0

Topological Properties
Globularity: 0.0152731	Sterimol/B1: 2.25344	Sterimol/B2: 2.40405	Sterimol/B3: 2.92244
Sterimol/B4: 7.19247	Sterimol/L: 12.6597

Surface and Volume Properties
Accessible surface: 397.573	Positive charged surface: 184.761	Negative charged surface: 212.812	Volume: 188.125
Hydrophobic surface: 168.483	Hydrophilic surface: 229.09

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:

MMs02101036
KEYORGANICS-ZINC01392930