MMsINC Database Search


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MMsINC code: MMs01345492

Type: Neutral
Formula: C₂₃H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(OCC(=O)N(C(C)C)C(C)C)=O

InChI:

InChI=1/C23H28N2O5S/c1-16(2)25(17(3)4)22(26)15-30-23(27)19-9-7-10-20(14-19)31(28,29)24-13-12-18-8-5-6-11-21(18)24/h5-11,14,16-17H,12-13,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.926 kcal/mol

Physical Properties
Molecular Weight: 444.552 g/mol	logS: -5.06332	SlogP: 3.24017	Reactive groups: 0

Topological Properties
Globularity: 0.0631574	Sterimol/B1: 4.18312	Sterimol/B2: 4.56124	Sterimol/B3: 4.5928
Sterimol/B4: 5.78925	Sterimol/L: 20.1331

Surface and Volume Properties
Accessible surface: 711.458	Positive charged surface: 413.428	Negative charged surface: 298.03	Volume: 416.375
Hydrophobic surface: 519.486	Hydrophilic surface: 191.972

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.