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CHEMDIV-ZINC04564079

MMsINC code: MMs00937750

Type: Ionized
Formula: C₂₂H₃₂N₃O₂S+

SMILES:

S(CC(=O)NCC[NH+](C)C1CCCCC1)C1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C22H31N3O2S/c1-3-25-19-12-8-7-11-18(19)20(15-22(25)27)28-16-21(26)23-13-14-24(2)17-9-5-4-6-10-17/h7-8,11-12,15,17H,3-6,9-10,13-14,16H2,1-2H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.62 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 402.583 g/mol	logS: -5.01105	SlogP: 2.0908	Reactive groups: 0

Topological Properties
Globularity: 0.0482076	Sterimol/B1: 3.57849	Sterimol/B2: 3.70037	Sterimol/B3: 4.98209
Sterimol/B4: 6.91792	Sterimol/L: 21.3999

Surface and Volume Properties
Accessible surface: 722.269	Positive charged surface: 519.639	Negative charged surface: 202.63	Volume: 410.625
Hydrophobic surface: 560.524	Hydrophilic surface: 161.745

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:

MMs00937749
CHEMDIV-ZINC04564079