MMsINC Database Search


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MMsINC code: MMs00226550

Type: Ionized
Formula: C₁₂H₉N₂O₃S₂-

SMILES:

S1\C(=C/c2ncccc2)\C(=O)N(CCC(=O)[O-])C1=S

InChI:

InChI=1/C12H10N2O3S2/c15-10(16)4-6-14-11(17)9(19-12(14)18)7-8-3-1-2-5-13-8/h1-3,5,7H,4,6H2,(H,15,16)/p-1/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.8801 kcal/mol

Physical Properties
Molecular Weight: 293.347 g/mol	logS: -3.27094	SlogP: 0.4228	Reactive groups: 0

Topological Properties
Globularity: 0.0310279	Sterimol/B1: 2.85963	Sterimol/B2: 2.91806	Sterimol/B3: 3.38835
Sterimol/B4: 6.52493	Sterimol/L: 15.7516

Surface and Volume Properties
Accessible surface: 492.383	Positive charged surface: 225.232	Negative charged surface: 267.15	Volume: 248.25
Hydrophobic surface: 246.302	Hydrophilic surface: 246.081

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00226549
ASINEX-ZINC00966956