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MMsINC code: MMs02817552

Type: Neutral
Formula: C₆H₉N₃O₃S

SMILES:

S(O)(=O)(=O)Cc1cnc(nc1N)C

InChI:

InChI=1/C6H9N3O3S/c1-4-8-2-5(6(7)9-4)3-13(10,11)12/h2H,3H2,1H3,(H2,7,8,9)(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.72721 kcal/mol

Physical Properties
Molecular Weight: 203.222 g/mol	logS: -0.30628	SlogP: -0.54428	Reactive groups: 0

Topological Properties
Globularity: 0.0898125	Sterimol/B1: 2.94962	Sterimol/B2: 3.40011	Sterimol/B3: 3.55278
Sterimol/B4: 4.56531	Sterimol/L: 11.977

Surface and Volume Properties
Accessible surface: 368.359	Positive charged surface: 228.755	Negative charged surface: 139.604	Volume: 162.375
Hydrophobic surface: 162.458	Hydrophilic surface: 205.901

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02817553
PUBCHEM-ZINC01644960