MMsINC Database Search


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MMsINC code: MMs00971728

Type: Ionized
Formula: C₂₂H₃₀N₃O₂S+

SMILES:

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

InChI:

InChI=1/C22H29N3O2S/c1-4-12-24(13-5-2)14-11-23-21(26)19-15-17-20(28-19)16-9-7-8-10-18(16)25(6-3)22(17)27/h7-10,15H,4-6,11-14H2,1-3H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8047 kcal/mol

Physical Properties
Molecular Weight: 400.567 g/mol	logS: -5.21003	SlogP: 2.8299	Reactive groups: 0

Topological Properties
Globularity: 0.0398367	Sterimol/B1: 2.45439	Sterimol/B2: 2.51504	Sterimol/B3: 4.99589
Sterimol/B4: 8.27498	Sterimol/L: 19.1024

Surface and Volume Properties
Accessible surface: 726.811	Positive charged surface: 483.653	Negative charged surface: 243.158	Volume: 404.5
Hydrophobic surface: 576.633	Hydrophilic surface: 150.178

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

search links for this molecule:

Parent related molecule:

MMs00971727
CHEMDIV-ZINC04939108