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MMsINC code: MMs02168175

Type: Ionized
Formula: C₂₀H₂₆N₃O₃S+

SMILES:

s1c(cc(C(OCC)=O)c1NC(=O)CN1CC[NH+](CC1)C)-c1ccccc1

InChI:

InChI=1/C20H25N3O3S/c1-3-26-20(25)16-13-17(15-7-5-4-6-8-15)27-19(16)21-18(24)14-23-11-9-22(2)10-12-23/h4-8,13H,3,9-12,14H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.147 kcal/mol

Physical Properties
Molecular Weight: 388.512 g/mol	logS: -4.57633	SlogP: 1.3606	Reactive groups: 0

Topological Properties
Globularity: 0.0317597	Sterimol/B1: 2.57344	Sterimol/B2: 2.72918	Sterimol/B3: 3.70678
Sterimol/B4: 11.6953	Sterimol/L: 18.5625

Surface and Volume Properties
Accessible surface: 706.261	Positive charged surface: 509.012	Negative charged surface: 197.249	Volume: 380.75
Hydrophobic surface: 570.57	Hydrophilic surface: 135.691

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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Parent related molecule:

MMs02168174
MAYBRIDGE-ZINC04335478