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MMsINC code: MMs01701893

Type: Neutral
Formula: C₂₂H₃₆N₃O₃S+

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(=O)NCC1([NH+](C)C)CCCCC1

InChI:

InChI=1/C22H35N3O3S/c1-24(2)22(14-6-5-7-15-22)18-23-21(26)19-10-12-20(13-11-19)29(27,28)25-16-8-3-4-9-17-25/h10-13H,3-9,14-18H2,1-2H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6928 kcal/mol

Physical Properties
Molecular Weight: 422.614 g/mol	logS: -3.74513	SlogP: 1.8285	Reactive groups: 0

Topological Properties
Globularity: 0.0589455	Sterimol/B1: 2.80312	Sterimol/B2: 3.63898	Sterimol/B3: 4.84585
Sterimol/B4: 7.22113	Sterimol/L: 18.9766

Surface and Volume Properties
Accessible surface: 692.533	Positive charged surface: 526.49	Negative charged surface: 166.043	Volume: 423
Hydrophobic surface: 575.745	Hydrophilic surface: 116.788

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01701894
ENAMINE-ZINC06834173