MMsINC Database Search


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MMsINC code: MMs01439385

Type: Neutral
Formula: C₂₁H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OCC(=O)N(Cc1ccccc1)C)=O

InChI:

InChI=1/C21H24N2O5S/c1-22(15-17-7-3-2-4-8-17)20(24)16-28-21(25)18-9-11-19(12-10-18)29(26,27)23-13-5-6-14-23/h2-4,7-12H,5-6,13-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7113 kcal/mol

Physical Properties
Molecular Weight: 416.498 g/mol	logS: -4.06703	SlogP: 2.5529	Reactive groups: 0

Topological Properties
Globularity: 0.0556583	Sterimol/B1: 2.23407	Sterimol/B2: 3.94483	Sterimol/B3: 5.00043
Sterimol/B4: 7.53844	Sterimol/L: 20.3305

Surface and Volume Properties
Accessible surface: 699.18	Positive charged surface: 445.329	Negative charged surface: 253.85	Volume: 386.875
Hydrophobic surface: 567.64	Hydrophilic surface: 131.54

Pharmacophoric Properties
Hydrogen bond donors: 0	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.