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MMsINC code: MMs01706860

Type: Neutral
Formula: C₂₂H₂₈N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)N1CCCc2c1cccc2)Cc1ccccc1

InChI:

InChI=1/C22H27N3O3S/c26-22(25-12-6-10-20-9-4-5-11-21(20)25)17-23-13-15-24(16-14-23)29(27,28)18-19-7-2-1-3-8-19/h1-5,7-9,11H,6,10,12-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.223 kcal/mol

Physical Properties
Molecular Weight: 414.55 g/mol	logS: -3.5409	SlogP: 0.96267	Reactive groups: 0

Topological Properties
Globularity: 0.083489	Sterimol/B1: 3.25122	Sterimol/B2: 3.4989	Sterimol/B3: 4.56209
Sterimol/B4: 8.93288	Sterimol/L: 16.4501

Surface and Volume Properties
Accessible surface: 668.547	Positive charged surface: 446.864	Negative charged surface: 221.683	Volume: 400.25
Hydrophobic surface: 576.573	Hydrophilic surface: 91.974

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

MMs01706861
ENAMINE-ZINC06852360