MMsINC Database Search


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MMsINC code: MMs02317907

Type: Ionized
Formula: C₉H₆NO₃S-

SMILES:

s1c2c(nc1OCC(=O)[O-])cccc2

InChI:

InChI=1/C9H7NO3S/c11-8(12)5-13-9-10-6-3-1-2-4-7(6)14-9/h1-4H,5H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7164 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -2.9784	SlogP: 0.425	Reactive groups: 0

Topological Properties
Globularity: 0.0204631	Sterimol/B1: 2.9524	Sterimol/B2: 2.95502	Sterimol/B3: 3.26428
Sterimol/B4: 4.6922	Sterimol/L: 13.0393

Surface and Volume Properties
Accessible surface: 386.818	Positive charged surface: 173.648	Negative charged surface: 213.17	Volume: 174
Hydrophobic surface: 238.358	Hydrophilic surface: 148.46

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02317906
NCID-ZINC01684518