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MMsINC code: MMs01053859

Type: Neutral
Formula: C₂₁H₂₄N₄O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CN1CCCCC1)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C21H24N4O2S/c26-28(27,21-11-9-20(10-12-21)25-16-4-13-22-25)23-19-7-5-18(6-8-19)17-24-14-2-1-3-15-24/h4-13,16,23H,1-3,14-15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8208 kcal/mol

Physical Properties
Molecular Weight: 396.515 g/mol	logS: -3.82623	SlogP: 3.9254	Reactive groups: 0

Topological Properties
Globularity: 0.0557791	Sterimol/B1: 2.83688	Sterimol/B2: 2.85069	Sterimol/B3: 4.02238
Sterimol/B4: 9.1483	Sterimol/L: 18.4981

Surface and Volume Properties
Accessible surface: 660.129	Positive charged surface: 425.713	Negative charged surface: 234.416	Volume: 375.625
Hydrophobic surface: 537.445	Hydrophilic surface: 122.684

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

MMs01053860
CHEMDIV-ZINC06887445