MMsINC Database Search


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MMsINC code: MMs00074341

Type: Ionized
Formula: C₁₁H₉N₂O₃S-

SMILES:

S(CCC(=O)[O-])C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C11H10N2O3S/c14-9(15)5-6-17-11-12-8-4-2-1-3-7(8)10(16)13-11/h1-4H,5-6H2,(H,14,15)(H,12,13,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.42395 kcal/mol

Physical Properties
Molecular Weight: 249.27 g/mol	logS: -3.3775	SlogP: 0.2907	Reactive groups: 0

Topological Properties
Globularity: 0.0195995	Sterimol/B1: 2.95154	Sterimol/B2: 2.95462	Sterimol/B3: 3.55328
Sterimol/B4: 5.69613	Sterimol/L: 13.7894

Surface and Volume Properties
Accessible surface: 445.15	Positive charged surface: 225.326	Negative charged surface: 219.824	Volume: 216
Hydrophobic surface: 231.962	Hydrophilic surface: 213.188

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00074340
ASINEX-ZINC00097889