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MMsINC code: MMs03023591

Type: Neutral
Formula: C₁₆H₂₁N₃O₃S

SMILES:

S(=O)(=O)(NCCN1CCCC1)c1c2c(nccc2)c(OC)cc1

InChI:

InChI=1/C16H21N3O3S/c1-22-14-6-7-15(13-5-4-8-17-16(13)14)23(20,21)18-9-12-19-10-2-3-11-19/h4-8,18H,2-3,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2922 kcal/mol

Physical Properties
Molecular Weight: 335.428 g/mol	logS: -2.31205	SlogP: 1.6175	Reactive groups: 0

Topological Properties
Globularity: 0.168528	Sterimol/B1: 2.09325	Sterimol/B2: 4.92826	Sterimol/B3: 5.2199
Sterimol/B4: 7.91841	Sterimol/L: 14.9608

Surface and Volume Properties
Accessible surface: 570.924	Positive charged surface: 418.767	Negative charged surface: 149.587	Volume: 310.875
Hydrophobic surface: 467.08	Hydrophilic surface: 103.844

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03023592
PUBCHEM-ZINC03618290