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MMsINC code: MMs00444031

Type: Neutral
Formula: C₁₉H₂₅N₃O₃S₂

SMILES:

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

InChI:

InChI=1/C19H25N3O3S2/c1-3-20-19(23)17-13-18(15(2)26-17)27(24,25)22-11-9-21(10-12-22)14-16-7-5-4-6-8-16/h4-8,13H,3,9-12,14H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8934 kcal/mol

Physical Properties
Molecular Weight: 407.559 g/mol	logS: -3.70647	SlogP: 2.57912	Reactive groups: 0

Topological Properties
Globularity: 0.0716035	Sterimol/B1: 3.16251	Sterimol/B2: 3.82965	Sterimol/B3: 5.55904
Sterimol/B4: 6.83707	Sterimol/L: 18.9326

Surface and Volume Properties
Accessible surface: 665.789	Positive charged surface: 406.244	Negative charged surface: 259.545	Volume: 374.5
Hydrophobic surface: 535.45	Hydrophilic surface: 130.339

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

MMs00444032
ASINEX-ZINC06680165