MMsINC Database Search


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MMsINC code: MMs01444235

Type: Neutral
Formula: C₂₆H₂₇NO₄S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(=O)N1CCC(CC1)C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H27NO4S/c1-32(30,31)24-14-12-20(13-15-24)25(28)27-18-16-23(17-19-27)26(29,21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,23,29H,16-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.746 kcal/mol

Physical Properties
Molecular Weight: 449.571 g/mol	logS: -5.52768	SlogP: 4.1899	Reactive groups: 0

Topological Properties
Globularity: 0.0896113	Sterimol/B1: 3.08536	Sterimol/B2: 4.87851	Sterimol/B3: 4.88146
Sterimol/B4: 7.34796	Sterimol/L: 18.7401

Surface and Volume Properties
Accessible surface: 710.073	Positive charged surface: 397.126	Negative charged surface: 312.948	Volume: 419
Hydrophobic surface: 594.287	Hydrophilic surface: 115.786

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.