MMsINC Database Search


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MMsINC code: MMs00019406

Type: Ionized
Formula: C₉H₇N₂O₂S-

SMILES:

S(CC(=O)[O-])c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C9H8N2O2S/c12-8(13)5-14-9-10-6-3-1-2-4-7(6)11-9/h1-4H,5H2,(H,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)=23.7272 kcal/mol

Physical Properties
Molecular Weight: 207.233 g/mol	logS: -3.68401	SlogP: 0.4049	Reactive groups: 0

Topological Properties
Globularity: 0.0200861	Sterimol/B1: 2.95182	Sterimol/B2: 2.9537	Sterimol/B3: 3.55534
Sterimol/B4: 4.29407	Sterimol/L: 13.4077

Surface and Volume Properties
Accessible surface: 399.965	Positive charged surface: 184.592	Negative charged surface: 215.374	Volume: 178.625
Hydrophobic surface: 216.11	Hydrophilic surface: 183.855

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00019405
ALFAAESAR-ZINC00060423