MMsINC Database Search


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MMsINC code: MMs01459023

Type: Neutral
Formula: C₂₄H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(OCC(=O)NCCc1ccccc1)=O

InChI:

InChI=1/C24H24N2O5S/c1-26(21-10-6-3-7-11-21)32(29,30)22-14-12-20(13-15-22)24(28)31-18-23(27)25-17-16-19-8-4-2-5-9-19/h2-15H,16-18H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5789 kcal/mol

Physical Properties
Molecular Weight: 452.531 g/mol	logS: -5.50597	SlogP: 3.02737	Reactive groups: 0

Topological Properties
Globularity: 0.0360374	Sterimol/B1: 2.12209	Sterimol/B2: 3.89395	Sterimol/B3: 4.53749
Sterimol/B4: 7.48267	Sterimol/L: 24.1755

Surface and Volume Properties
Accessible surface: 760.727	Positive charged surface: 443.962	Negative charged surface: 316.766	Volume: 420.625
Hydrophobic surface: 615.973	Hydrophilic surface: 144.754

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.