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MMsINC code: MMs00988584

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S₂

SMILES:

s1c2c(cc1C(=O)NCCN(C)C1CCCCC1)CS(=O)(=O)C2

InChI:

InChI=1/C16H24N2O3S2/c1-18(13-5-3-2-4-6-13)8-7-17-16(19)14-9-12-10-23(20,21)11-15(12)22-14/h9,13H,2-8,10-11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0726 kcal/mol

Physical Properties
Molecular Weight: 356.511 g/mol	logS: -3.06676	SlogP: 2.7036	Reactive groups: 0

Topological Properties
Globularity: 0.0294294	Sterimol/B1: 2.17586	Sterimol/B2: 2.7389	Sterimol/B3: 3.88323
Sterimol/B4: 6.78646	Sterimol/L: 19.6822

Surface and Volume Properties
Accessible surface: 610.552	Positive charged surface: 406.187	Negative charged surface: 204.365	Volume: 325.125
Hydrophobic surface: 482.672	Hydrophilic surface: 127.88

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

MMs00988585
CHEMDIV-ZINC05084203