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MMsINC code: MMs01294928

Type: Neutral
Formula: C₂₂H₃₀N₃O₃S+

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C22H29N3O3S/c1-3-25(4-2)29(27,28)21-12-8-11-20(17-21)22(26)24-15-13-23(14-16-24)18-19-9-6-5-7-10-19/h5-12,17H,3-4,13-16,18H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7658 kcal/mol

Physical Properties
Molecular Weight: 416.566 g/mol	logS: -3.78324	SlogP: 1.5244	Reactive groups: 0

Topological Properties
Globularity: 0.154258	Sterimol/B1: 3.30126	Sterimol/B2: 3.55283	Sterimol/B3: 6.51787
Sterimol/B4: 7.46116	Sterimol/L: 16.9685

Surface and Volume Properties
Accessible surface: 689.385	Positive charged surface: 451.377	Negative charged surface: 238.008	Volume: 414.25
Hydrophobic surface: 545.075	Hydrophilic surface: 144.31

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01294929
ENAMINE-ZINC03173197