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MMsINC code: MMs00443905

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S₂

SMILES:

s1c(C)c(S(=O)(=O)N2CCN(CC2)Cc2ccccc2)cc1C(=O)N

InChI:

InChI=1/C17H21N3O3S2/c1-13-16(11-15(24-13)17(18)21)25(22,23)20-9-7-19(8-10-20)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3,(H2,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9012 kcal/mol

Physical Properties
Molecular Weight: 379.505 g/mol	logS: -3.48525	SlogP: 1.92832	Reactive groups: 0

Topological Properties
Globularity: 0.124272	Sterimol/B1: 2.44572	Sterimol/B2: 2.48009	Sterimol/B3: 6.0747
Sterimol/B4: 7.25338	Sterimol/L: 15.9951

Surface and Volume Properties
Accessible surface: 586.214	Positive charged surface: 337.122	Negative charged surface: 249.091	Volume: 337.875
Hydrophobic surface: 414.304	Hydrophilic surface: 171.91

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

MMs00443906
ASINEX-ZINC06679979