MMsINC Database Search


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MMsINC code: MMs02419413

Type: Neutral
Formula: C₁₁H₁₁N₅O₂S

SMILES:

S(=O)(=O)(N)c1ccc(N=Nc2ccc(nc2)N)cc1

InChI:

InChI=1/C11H11N5O2S/c12-11-6-3-9(7-14-11)16-15-8-1-4-10(5-2-8)19(13,17)18/h1-7H,(H2,12,14)(H2,13,17,18)/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9148 kcal/mol

Physical Properties
Molecular Weight: 277.308 g/mol	logS: -2.27829	SlogP: 1.7266	Reactive groups: 0

Topological Properties
Globularity: 0.0169002	Sterimol/B1: 2.48587	Sterimol/B2: 2.63879	Sterimol/B3: 3.37301
Sterimol/B4: 5.33645	Sterimol/L: 16.7821

Surface and Volume Properties
Accessible surface: 486.669	Positive charged surface: 277.553	Negative charged surface: 209.117	Volume: 232.875
Hydrophobic surface: 265.271	Hydrophilic surface: 221.398

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02419414
NCID-ZINC04962750