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MMsINC code: MMs01961094

Type: Ionized
Formula: C₁₄H₈N₃O₃S₂-

SMILES:

S1\C(=C/c2c3nccnc3ccc2)\C(=O)N(CC(=O)[O-])C1=S

InChI:

InChI=1/C14H9N3O3S2/c18-11(19)7-17-13(20)10(22-14(17)21)6-8-2-1-3-9-12(8)16-5-4-15-9/h1-6H,7H2,(H,18,19)/p-1/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9634 kcal/mol

Physical Properties
Molecular Weight: 330.368 g/mol	logS: -3.79344	SlogP: 0.5809	Reactive groups: 0

Topological Properties
Globularity: 0.0572529	Sterimol/B1: 2.5659	Sterimol/B2: 2.97732	Sterimol/B3: 5.338
Sterimol/B4: 7.43065	Sterimol/L: 15.6617

Surface and Volume Properties
Accessible surface: 519.338	Positive charged surface: 255.721	Negative charged surface: 263.617	Volume: 272.125
Hydrophobic surface: 262.532	Hydrophilic surface: 256.806

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs01961093
IBS-ZINC06660675