MMsINC Database Search


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MMsINC code: MMs00056549

Type: Neutral
Formula: C₆H₉N₃O₂S

SMILES:

S(=O)(=O)(N)c1cc(N)c(N)cc1

InChI:

InChI=1/C6H9N3O2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,7-8H2,(H2,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8428 kcal/mol

Physical Properties
Molecular Weight: 187.223 g/mol	logS: -1.05325	SlogP: -0.5016	Reactive groups: 0

Topological Properties
Globularity: 0.0678934	Sterimol/B1: 2.68231	Sterimol/B2: 2.72867	Sterimol/B3: 3.22995
Sterimol/B4: 5.49857	Sterimol/L: 10.5627

Surface and Volume Properties
Accessible surface: 347.045	Positive charged surface: 201.894	Negative charged surface: 145.152	Volume: 152
Hydrophobic surface: 108.536	Hydrophilic surface: 238.509

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs00056550
APOLLO-ZINC03885326