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MMsINC code: MMs03026895

Type: Neutral
Formula: C₁₆H₁₇N₅O₂S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNc1ncnc2c1cc(N)cc2

InChI:

InChI=1/C16H17N5O2S/c17-12-3-6-15-14(9-12)16(21-10-20-15)19-8-7-11-1-4-13(5-2-11)24(18,22)23/h1-6,9-10H,7-8,17H2,(H2,18,22,23)(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8412 kcal/mol

Physical Properties
Molecular Weight: 343.411 g/mol	logS: -4.019	SlogP: 1.51397	Reactive groups: 0

Topological Properties
Globularity: 0.0332029	Sterimol/B1: 2.42013	Sterimol/B2: 4.16723	Sterimol/B3: 4.81545
Sterimol/B4: 5.93445	Sterimol/L: 18.8834

Surface and Volume Properties
Accessible surface: 591.087	Positive charged surface: 361.964	Negative charged surface: 223.531	Volume: 309
Hydrophobic surface: 312.477	Hydrophilic surface: 278.61

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

MMs03026896
PUBCHEM-ZINC03629239