MMsINC Database Search


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MMsINC code: MMs01076501

Type: Ionized
Formula: C₂₄H₂₇N₂O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C24H26N2O2S/c1-20-12-14-23(15-13-20)29(27,28)26-18-16-25(17-19-26)24(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,24H,16-19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1796 kcal/mol

Physical Properties
Molecular Weight: 407.558 g/mol	logS: -5.3305	SlogP: 2.76932	Reactive groups: 0

Topological Properties
Globularity: 0.396177	Sterimol/B1: 1.969	Sterimol/B2: 5.95289	Sterimol/B3: 5.97524
Sterimol/B4: 8.32568	Sterimol/L: 13.0702

Surface and Volume Properties
Accessible surface: 668.587	Positive charged surface: 401.169	Negative charged surface: 267.419	Volume: 404.5
Hydrophobic surface: 594.709	Hydrophilic surface: 73.878

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01076500
CHEMSTAR-ZINC00771864