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MMsINC code: MMs02331361

Type: Neutral
Formula: C₁₅H₁₆N₆O₂S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNc1cc(nc2nccnc12)N

InChI:

InChI=1/C15H16N6O2S/c16-13-9-12(14-15(21-13)20-8-7-19-14)18-6-5-10-1-3-11(4-2-10)24(17,22)23/h1-4,7-9H,5-6H2,(H2,17,22,23)(H3,16,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0647 kcal/mol

Physical Properties
Molecular Weight: 344.399 g/mol	logS: -3.02014	SlogP: 0.90897	Reactive groups: 0

Topological Properties
Globularity: 0.0380109	Sterimol/B1: 2.42078	Sterimol/B2: 4.18195	Sterimol/B3: 4.81897
Sterimol/B4: 6.13981	Sterimol/L: 18.7892

Surface and Volume Properties
Accessible surface: 581.976	Positive charged surface: 378.299	Negative charged surface: 203.677	Volume: 300.375
Hydrophobic surface: 296.789	Hydrophilic surface: 285.187

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

MMs02331362
NCID-ZINC01701950