MMsINC Database Search


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MMsINC code: MMs00125083

Type: Ionized
Formula: C₉H₇N₂O₂S₂-

SMILES:

s1c2cc(N)ccc2nc1SCC(=O)[O-]

InChI:

InChI=1/C9H8N2O2S2/c10-5-1-2-6-7(3-5)15-9(11-6)14-4-8(12)13/h1-3H,4,10H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3047 kcal/mol

Physical Properties
Molecular Weight: 239.299 g/mol	logS: -3.6703	SlogP: 0.7205	Reactive groups: 0

Topological Properties
Globularity: 0.0155126	Sterimol/B1: 2.63393	Sterimol/B2: 2.95212	Sterimol/B3: 2.95425
Sterimol/B4: 5.62532	Sterimol/L: 14.2777

Surface and Volume Properties
Accessible surface: 417.553	Positive charged surface: 193.493	Negative charged surface: 224.059	Volume: 197
Hydrophobic surface: 204.597	Hydrophilic surface: 212.956

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00125082
ASINEX-ZINC00367819