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MMsINC code: MMs01080327

Type: Neutral
Formula: C₉H₉N₅O₃S

SMILES:

S(=O)(=O)(N)c1ccc(N\N=C(/C(=O)N)\C#N)cc1

InChI:

InChI=1/C9H9N5O3S/c10-5-8(9(11)15)14-13-6-1-3-7(4-2-6)18(12,16)17/h1-4,13H,(H2,11,15)(H2,12,16,17)/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.795 kcal/mol

Physical Properties
Molecular Weight: 267.269 g/mol	logS: -2.42035	SlogP: -0.889216	Reactive groups: 0

Topological Properties
Globularity: 0.0292396	Sterimol/B1: 2.45616	Sterimol/B2: 2.46562	Sterimol/B3: 3.59066
Sterimol/B4: 6.0488	Sterimol/L: 14.6228

Surface and Volume Properties
Accessible surface: 458.751	Positive charged surface: 234.151	Negative charged surface: 224.601	Volume: 213.625
Hydrophobic surface: 133.56	Hydrophilic surface: 325.191

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

MMs01080328
CHEMSTAR-ZINC02134085