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MMsINC code: MMs01528590

Type: Ionized
Formula: C₁₈H₃₃N₄O₂S+

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(N)c(NCCC[NH+](CC)CC)cc1

InChI:

InChI=1/C18H32N4O2S/c1-3-21(4-2)12-8-11-20-18-10-9-16(15-17(18)19)25(23,24)22-13-6-5-7-14-22/h9-10,15,20H,3-8,11-14,19H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8604 kcal/mol

Physical Properties
Molecular Weight: 369.554 g/mol	logS: -2.29962	SlogP: 1.1701	Reactive groups: 0

Topological Properties
Globularity: 0.0558966	Sterimol/B1: 2.33532	Sterimol/B2: 3.05024	Sterimol/B3: 5.81122
Sterimol/B4: 7.23667	Sterimol/L: 18.8889

Surface and Volume Properties
Accessible surface: 685.009	Positive charged surface: 513.684	Negative charged surface: 171.325	Volume: 375.25
Hydrophobic surface: 493.381	Hydrophilic surface: 191.628

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs01528589
ENAMINE-ZINC03887411