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MMsINC code: MMs01654064

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S₂

SMILES:

S(CC(=O)NCCc1ccc(S(=O)(=O)N)cc1)C1CCCCC1

InChI:

InChI=1/C16H24N2O3S2/c17-23(20,21)15-8-6-13(7-9-15)10-11-18-16(19)12-22-14-4-2-1-3-5-14/h6-9,14H,1-5,10-12H2,(H,18,19)(H2,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4147 kcal/mol

Physical Properties
Molecular Weight: 356.511 g/mol	logS: -4.28211	SlogP: 2.05857	Reactive groups: 0

Topological Properties
Globularity: 0.0264856	Sterimol/B1: 2.73359	Sterimol/B2: 3.54433	Sterimol/B3: 3.93517
Sterimol/B4: 5.04242	Sterimol/L: 21.5875

Surface and Volume Properties
Accessible surface: 629.183	Positive charged surface: 406.335	Negative charged surface: 222.849	Volume: 328.25
Hydrophobic surface: 420.83	Hydrophilic surface: 208.353

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01654065
ENAMINE-ZINC06084343