MMsINC Database Search


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MMsINC code: MMs01437641

Type: Neutral
Formula: C₂₆H₂₇NO₆S

SMILES:

S(=O)(=O)(Nc1ccccc1C(OCC(=O)c1cc(C)c(cc1C)C)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C26H27NO6S/c1-5-32-20-10-12-21(13-11-20)34(30,31)27-24-9-7-6-8-22(24)26(29)33-16-25(28)23-15-18(3)17(2)14-19(23)4/h6-15,27H,5,16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.358 kcal/mol

Physical Properties
Molecular Weight: 481.569 g/mol	logS: -7.32705	SlogP: 4.85106	Reactive groups: 0

Topological Properties
Globularity: 0.136237	Sterimol/B1: 2.07126	Sterimol/B2: 3.63085	Sterimol/B3: 7.27292
Sterimol/B4: 10.1331	Sterimol/L: 19.2578

Surface and Volume Properties
Accessible surface: 791.122	Positive charged surface: 461.997	Negative charged surface: 329.125	Volume: 452
Hydrophobic surface: 637.26	Hydrophilic surface: 153.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.