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MMsINC code: MMs03925187

Type: Neutral
Formula: C₁₀H₁₁N₅O₂S

SMILES:

S(=O)(=O)(N)c1ccc(Nc2ncncc2N)cc1

InChI:

InChI=1/C10H11N5O2S/c11-9-5-13-6-14-10(9)15-7-1-3-8(4-2-7)18(12,16)17/h1-6H,11H2,(H2,12,16,17)(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8497 kcal/mol

Physical Properties
Molecular Weight: 265.297 g/mol	logS: -2.16681	SlogP: 0.4498	Reactive groups: 0

Topological Properties
Globularity: 0.0412076	Sterimol/B1: 2.59357	Sterimol/B2: 3.65822	Sterimol/B3: 4.0692
Sterimol/B4: 4.57745	Sterimol/L: 14.5261

Surface and Volume Properties
Accessible surface: 454.367	Positive charged surface: 286.066	Negative charged surface: 168.301	Volume: 219.5
Hydrophobic surface: 200.399	Hydrophilic surface: 253.968

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03925188
SIAL-ZINC04786817