MMsINC Database Search


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MMsINC code: MMs01493426

Type: Neutral
Formula: C₂₄H₂₃NO₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)COC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C24H23NO5S/c26-23(17-30-24(27)22-10-6-8-18-7-2-3-9-21(18)22)19-11-13-20(14-12-19)31(28,29)25-15-4-1-5-16-25/h2-3,6-14H,1,4-5,15-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2226 kcal/mol

Physical Properties
Molecular Weight: 437.516 g/mol	logS: -6.41145	SlogP: 4.0541	Reactive groups: 0

Topological Properties
Globularity: 0.0276275	Sterimol/B1: 3.02766	Sterimol/B2: 3.89038	Sterimol/B3: 4.27253
Sterimol/B4: 6.87276	Sterimol/L: 21.8389

Surface and Volume Properties
Accessible surface: 711.37	Positive charged surface: 404.575	Negative charged surface: 295.724	Volume: 401.5
Hydrophobic surface: 593.196	Hydrophilic surface: 118.174

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.