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MMsINC code: MMs01667760

Type: Neutral
Formula: C₂₂H₃₀N₃O₃S+

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CC[NH2+]CC(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C22H29N3O3S/c23-29(27,28)21-8-6-18(7-9-21)10-13-24-17-22(26)25-14-11-20(12-15-25)16-19-4-2-1-3-5-19/h1-9,20,24H,10-17H2,(H2,23,27,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6893 kcal/mol

Physical Properties
Molecular Weight: 416.566 g/mol	logS: -4.22718	SlogP: 0.92114	Reactive groups: 0

Topological Properties
Globularity: 0.0335394	Sterimol/B1: 2.61211	Sterimol/B2: 2.96319	Sterimol/B3: 4.23559
Sterimol/B4: 8.22183	Sterimol/L: 22.5204

Surface and Volume Properties
Accessible surface: 742.414	Positive charged surface: 484.989	Negative charged surface: 257.425	Volume: 410
Hydrophobic surface: 545.642	Hydrophilic surface: 196.772

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

MMs01667762
ENAMINE-ZINC06530519