MMsINC Database Search


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MMsINC code: MMs03272347

Type: Ionized
Formula: C₈H₇N₄O₃S-

SMILES:

S(CC(=O)[O-])C1=NC(=O)c2n(cnc2N1)C

InChI:

InChI=1/C8H8N4O3S/c1-12-3-9-6-5(12)7(15)11-8(10-6)16-2-4(13)14/h3H,2H2,1H3,(H,13,14)(H,10,11,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.7328 kcal/mol

Physical Properties
Molecular Weight: 239.235 g/mol	logS: -2.45799	SlogP: -0.8159	Reactive groups: 0

Topological Properties
Globularity: 0.0273506	Sterimol/B1: 2.87328	Sterimol/B2: 2.98106	Sterimol/B3: 3.0302
Sterimol/B4: 5.02836	Sterimol/L: 13.8707

Surface and Volume Properties
Accessible surface: 411.348	Positive charged surface: 234.83	Negative charged surface: 176.518	Volume: 189.625
Hydrophobic surface: 160.193	Hydrophilic surface: 251.155

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03272346
PUBCHEM-ZINC05446468