MMsINC Database Search


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MMsINC code: MMs03272346

Type: Neutral
Formula: C₈H₈N₄O₃S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.5708 kcal/mol

Physical Properties
Molecular Weight: 240.243 g/mol	logS: -2.19754	SlogP: 0.5188	Reactive groups: 0

Topological Properties
Globularity: 0.0108683	Sterimol/B1: 2.37643	Sterimol/B2: 2.51304	Sterimol/B3: 2.58054
Sterimol/B4: 5.31038	Sterimol/L: 14.3009

Surface and Volume Properties
Accessible surface: 416.315	Positive charged surface: 273.84	Negative charged surface: 142.475	Volume: 194.75
Hydrophobic surface: 161.492	Hydrophilic surface: 254.823

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03272347
PUBCHEM-ZINC05446468