MMsINC Database Search


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MMsINC code: MMs00169197

Type: Ionized
Formula: C₁₁H₈N₃O₄S-

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C11H9N3O4S/c15-10(16)8-2-4-9(5-3-8)19(17,18)14-11-12-6-1-7-13-11/h1-7H,(H,15,16)(H,12,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.3388 kcal/mol

Physical Properties
Molecular Weight: 278.268 g/mol	logS: -2.78117	SlogP: -0.3591	Reactive groups: 0

Topological Properties
Globularity: 0.0855506	Sterimol/B1: 2.65564	Sterimol/B2: 2.8062	Sterimol/B3: 4.51395
Sterimol/B4: 6.48976	Sterimol/L: 14.1692

Surface and Volume Properties
Accessible surface: 454.35	Positive charged surface: 226.673	Negative charged surface: 227.676	Volume: 224.375
Hydrophobic surface: 254.134	Hydrophilic surface: 200.216

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00169196
ASINEX-ZINC00798930