MMsINC Database Search


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MMsINC code: MMs00565595

Type: Ionized
Formula: C₂₃H₃₀N₃O₃S+

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1ccc(NC(=O)C[NH+]2CCc3c(C2)cccc3)cc1

InChI:

InChI=1/C23H29N3O3S/c1-18-10-14-26(15-11-18)30(28,29)22-8-6-21(7-9-22)24-23(27)17-25-13-12-19-4-2-3-5-20(19)16-25/h2-9,18H,10-17H2,1H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3354 kcal/mol

Physical Properties
Molecular Weight: 428.577 g/mol	logS: -4.59517	SlogP: 1.95327	Reactive groups: 0

Topological Properties
Globularity: 0.0585726	Sterimol/B1: 2.71052	Sterimol/B2: 3.03431	Sterimol/B3: 5.90242
Sterimol/B4: 6.9239	Sterimol/L: 21.795

Surface and Volume Properties
Accessible surface: 719.252	Positive charged surface: 480.102	Negative charged surface: 239.149	Volume: 417.25
Hydrophobic surface: 580.498	Hydrophilic surface: 138.754

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

search links for this molecule:

Parent related molecule:

MMs00565594
CHEMBLOCK-ZINC04625756