MMsINC Database Search


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MMsINC code: MMs00221076

Type: Ionized
Formula: C₂₁H₃₀N₃O₄S₂+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC)c1ccc(S(=O)(=O)N(Cc2ccccc2)CC)cc1

InChI:

InChI=1/C21H29N3O4S2/c1-3-22-14-16-24(17-15-22)30(27,28)21-12-10-20(11-13-21)29(25,26)23(4-2)18-19-8-6-5-7-9-19/h5-13H,3-4,14-18H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3503 kcal/mol

Physical Properties
Molecular Weight: 452.62 g/mol	logS: -3.65666	SlogP: 1.0729	Reactive groups: 0

Topological Properties
Globularity: 0.0712137	Sterimol/B1: 2.60752	Sterimol/B2: 3.50726	Sterimol/B3: 4.96781
Sterimol/B4: 7.12555	Sterimol/L: 21.1492

Surface and Volume Properties
Accessible surface: 703.179	Positive charged surface: 439.904	Negative charged surface: 263.274	Volume: 422.375
Hydrophobic surface: 513.923	Hydrophilic surface: 189.256

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00221075
ASINEX-ZINC00921043