MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02253305

Type: Ionized
Formula: C₈H₄NO₃S-

SMILES:

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

InChI:

InChI=1/C8H5NO3S/c10-7-3-5(9-4-13)1-2-6(7)8(11)12/h1-3,10H,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.40225 kcal/mol

Physical Properties
Molecular Weight: 194.19 g/mol	logS: -2.43637	SlogP: 0.49	Reactive groups: 1

Topological Properties
Globularity: 8.00483e-06	Sterimol/B1: 2.30687	Sterimol/B2: 2.35913	Sterimol/B3: 2.94939
Sterimol/B4: 4.85871	Sterimol/L: 12.7981

Surface and Volume Properties
Accessible surface: 354.829	Positive charged surface: 128.312	Negative charged surface: 226.517	Volume: 157.125
Hydrophobic surface: 123.277	Hydrophilic surface: 231.552

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02253304
NCID-ZINC01600107