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MMsINC code: MMs01456352

Type: Neutral
Formula: C₂₀H₃₁N₂O₃S+

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(=O)NCC1([NH+]2CCCCC2)CCCCC1

InChI:

InChI=1/C20H30N2O3S/c1-26(24,25)18-10-8-17(9-11-18)19(23)21-16-20(12-4-2-5-13-20)22-14-6-3-7-15-22/h8-11H,2-7,12-16H2,1H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0589 kcal/mol

Physical Properties
Molecular Weight: 379.545 g/mol	logS: -3.77049	SlogP: 1.5916	Reactive groups: 0

Topological Properties
Globularity: 0.104247	Sterimol/B1: 2.74582	Sterimol/B2: 5.04366	Sterimol/B3: 6.01306
Sterimol/B4: 6.05684	Sterimol/L: 16.3471

Surface and Volume Properties
Accessible surface: 626.273	Positive charged surface: 435.934	Negative charged surface: 190.339	Volume: 372.875
Hydrophobic surface: 534.284	Hydrophilic surface: 91.989

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

MMs01456353
ENAMINE-ZINC03459560