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MMsINC code: MMs00971690

Type: Ionized
Formula: C₂₀H₂₆N₃O₂S+

SMILES:

s1c-2c(cc1C(=O)NCC[NH+](CC)CC)C(=O)N(c1c-2cccc1)CC

InChI:

InChI=1/C20H25N3O2S/c1-4-22(5-2)12-11-21-19(24)17-13-15-18(26-17)14-9-7-8-10-16(14)23(6-3)20(15)25/h7-10,13H,4-6,11-12H2,1-3H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4276 kcal/mol

Physical Properties
Molecular Weight: 372.513 g/mol	logS: -4.80649	SlogP: 2.0497	Reactive groups: 0

Topological Properties
Globularity: 0.0419879	Sterimol/B1: 2.50917	Sterimol/B2: 2.76327	Sterimol/B3: 4.94702
Sterimol/B4: 7.74127	Sterimol/L: 18.3668

Surface and Volume Properties
Accessible surface: 661.73	Positive charged surface: 431.214	Negative charged surface: 230.516	Volume: 370.125
Hydrophobic surface: 506.385	Hydrophilic surface: 155.345

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00971689
CHEMDIV-ZINC04939053