MMsINC Database Search


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MMsINC code: MMs03212299

Type: Ionized
Formula: C₂₄H₂₇N₂O₃S-

SMILES:

S(=O)(=O)([O-])c1ccccc1CC(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C24H28N2O3S/c1-25(2)21-13-9-18(10-14-21)23(19-11-15-22(16-12-19)26(3)4)17-20-7-5-6-8-24(20)30(27,28)29/h5-16,23H,17H2,1-4H3,(H,27,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.641 kcal/mol

Physical Properties
Molecular Weight: 423.557 g/mol	logS: -5.1816	SlogP: 4.09727	Reactive groups: 0

Topological Properties
Globularity: 0.135607	Sterimol/B1: 2.34912	Sterimol/B2: 5.07653	Sterimol/B3: 5.67522
Sterimol/B4: 8.33287	Sterimol/L: 15.6716

Surface and Volume Properties
Accessible surface: 699.457	Positive charged surface: 471.19	Negative charged surface: 228.267	Volume: 418
Hydrophobic surface: 606.453	Hydrophilic surface: 93.004

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 0
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:

MMs03212298
PUBCHEM-ZINC05140555