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MMsINC code: MMs01042656

Type: Neutral
Formula: C₁₈H₂₄N₄O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)NCCN(C)C

InChI:

InChI=1/C18H24N4O3S/c1-20(2)11-9-19-18(23)17-12-15(13-21(17)3)26(24,25)22-10-8-14-6-4-5-7-16(14)22/h4-7,12-13H,8-11H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3657 kcal/mol

Physical Properties
Molecular Weight: 376.481 g/mol	logS: -1.84034	SlogP: 1.42707	Reactive groups: 0

Topological Properties
Globularity: 0.0679973	Sterimol/B1: 2.27339	Sterimol/B2: 3.15625	Sterimol/B3: 5.33497
Sterimol/B4: 9.0176	Sterimol/L: 18.5331

Surface and Volume Properties
Accessible surface: 643.475	Positive charged surface: 466.401	Negative charged surface: 177.074	Volume: 353
Hydrophobic surface: 530.366	Hydrophilic surface: 113.109

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

MMs01042657
CHEMDIV-ZINC06819148