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MMsINC code: MMs01701282

Type: Neutral
Formula: C₁₆H₂₆N₄O₄S

SMILES:

S(=O)(=O)(NCCCN(C)C)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1

InChI:

InChI=1/C16H26N4O4S/c1-18(2)10-6-9-17-25(23,24)14-7-8-15(16(13-14)20(21)22)19-11-4-3-5-12-19/h7-8,13,17H,3-6,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2715 kcal/mol

Physical Properties
Molecular Weight: 370.474 g/mol	logS: -2.79431	SlogP: 1.8151	Reactive groups: 0

Topological Properties
Globularity: 0.0642223	Sterimol/B1: 2.19501	Sterimol/B2: 3.17144	Sterimol/B3: 5.28725
Sterimol/B4: 8.5287	Sterimol/L: 17.9506

Surface and Volume Properties
Accessible surface: 626.899	Positive charged surface: 444.4	Negative charged surface: 182.499	Volume: 339.75
Hydrophobic surface: 467.602	Hydrophilic surface: 159.297

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01701283
ENAMINE-ZINC06831552