MMsINC Database Search


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MMsINC code: MMs00983513

Type: Neutral
Formula: C₂₂H₂₃NO₄S

SMILES:

s1c-2c(cc1C(=O)N(Cc1occc1)CCCOCC)COc1c-2cccc1

InChI:

InChI=1/C22H23NO4S/c1-2-25-11-6-10-23(14-17-7-5-12-26-17)22(24)20-13-16-15-27-19-9-4-3-8-18(19)21(16)28-20/h3-5,7-9,12-13H,2,6,10-11,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.329 kcal/mol

Physical Properties
Molecular Weight: 397.495 g/mol	logS: -5.99074	SlogP: 5.5023	Reactive groups: 0

Topological Properties
Globularity: 0.0855066	Sterimol/B1: 2.22315	Sterimol/B2: 2.59888	Sterimol/B3: 5.09431
Sterimol/B4: 11.8574	Sterimol/L: 16.7779

Surface and Volume Properties
Accessible surface: 661.883	Positive charged surface: 407.797	Negative charged surface: 254.086	Volume: 375.625
Hydrophobic surface: 565.388	Hydrophilic surface: 96.495

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.