MMsINC Database Search


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MMsINC code: MMs02427430

Type: Ionized
Formula: C₉H₉N₂O₂S-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5402 kcal/mol

Physical Properties
Molecular Weight: 209.249 g/mol	logS: -3.06542	SlogP: 0.75977	Reactive groups: 0

Topological Properties
Globularity: 0.0397246	Sterimol/B1: 1.62303	Sterimol/B2: 2.39036	Sterimol/B3: 3.60136
Sterimol/B4: 5.87935	Sterimol/L: 13.7968

Surface and Volume Properties
Accessible surface: 405.512	Positive charged surface: 182.118	Negative charged surface: 223.394	Volume: 187.5
Hydrophobic surface: 216.935	Hydrophilic surface: 188.577

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:

MMs02427429
NCID-ZINC05010532