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IFLAB-ZINC04139402

MMsINC code: MMs02021690

Type: Ionized
Formula: C₂₂H₃₃N₃OS+2

SMILES:

s1cccc1C([NH+]1CC[NH+](CC1)CC)C(NC(=O)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C22H31N3OS/c1-5-24-10-12-25(13-11-24)21(20-7-6-14-27-20)18(4)23-22(26)19-9-8-16(2)17(3)15-19/h6-9,14-15,18,21H,5,10-13H2,1-4H3,(H,23,26)/p+2/t18-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.411 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 387.592 g/mol	logS: -4.60368	SlogP: 1.12334	Reactive groups: 0

Topological Properties
Globularity: 0.150075	Sterimol/B1: 2.47888	Sterimol/B2: 4.59544	Sterimol/B3: 4.863
Sterimol/B4: 11.0488	Sterimol/L: 16.1135

Surface and Volume Properties
Accessible surface: 678.766	Positive charged surface: 476.979	Negative charged surface: 201.787	Volume: 404
Hydrophobic surface: 594.069	Hydrophilic surface: 84.697

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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:

MMs02021689
IFLAB-ZINC04139402