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MMsINC code: MMs00565655

Type: Neutral
Formula: C₁₅H₂₂N₄O₂S

SMILES:

S(=O)(=O)(Nc1cc2nc(n(c2cc1)C)CN1CCCCC1)C

InChI:

InChI=1/C15H22N4O2S/c1-18-14-7-6-12(17-22(2,20)21)10-13(14)16-15(18)11-19-8-4-3-5-9-19/h6-7,10,17H,3-5,8-9,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3869 kcal/mol

Physical Properties
Molecular Weight: 322.433 g/mol	logS: -1.99399	SlogP: 2.5563	Reactive groups: 0

Topological Properties
Globularity: 0.0681245	Sterimol/B1: 2.18406	Sterimol/B2: 2.90056	Sterimol/B3: 4.175
Sterimol/B4: 7.07737	Sterimol/L: 16.7444

Surface and Volume Properties
Accessible surface: 561.278	Positive charged surface: 396.086	Negative charged surface: 165.192	Volume: 300.25
Hydrophobic surface: 448.447	Hydrophilic surface: 112.831

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00565656
CHEMBLOCK-ZINC04625823