MMsINC Database Search


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MMsINC code: MMs01452300

Type: Neutral
Formula: C₂₂H₂₇NO₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(C(OCCOc2cc(ccc2)C)=O)c(cc1)C

InChI:

InChI=1/C22H27NO5S/c1-17-7-6-8-19(15-17)27-13-14-28-22(24)21-16-20(10-9-18(21)2)29(25,26)23-11-4-3-5-12-23/h6-10,15-16H,3-5,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0443 kcal/mol

Physical Properties
Molecular Weight: 417.526 g/mol	logS: -5.22688	SlogP: 3.71384	Reactive groups: 0

Topological Properties
Globularity: 0.110139	Sterimol/B1: 2.30417	Sterimol/B2: 3.99822	Sterimol/B3: 6.09448
Sterimol/B4: 9.36431	Sterimol/L: 16.3748

Surface and Volume Properties
Accessible surface: 718.795	Positive charged surface: 468.437	Negative charged surface: 250.358	Volume: 395.625
Hydrophobic surface: 636.883	Hydrophilic surface: 81.912

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.