MMsINC Database Search


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MMsINC code: MMs00282161

Type: Neutral
Formula: C₂₀H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCCOC)c1ccc(OCC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C20H26N2O5S/c1-4-27-18-9-7-17(8-10-18)22(15-20(23)21-13-14-26-3)28(24,25)19-11-5-16(2)6-12-19/h5-12H,4,13-15H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2084 kcal/mol

Physical Properties
Molecular Weight: 406.503 g/mol	logS: -4.28902	SlogP: 2.35162	Reactive groups: 0

Topological Properties
Globularity: 0.10358	Sterimol/B1: 2.24656	Sterimol/B2: 3.55248	Sterimol/B3: 4.92819
Sterimol/B4: 13.8184	Sterimol/L: 16.4215

Surface and Volume Properties
Accessible surface: 705.345	Positive charged surface: 488.294	Negative charged surface: 217.051	Volume: 385.5
Hydrophobic surface: 584.226	Hydrophilic surface: 121.119

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: 1

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Ions/Tautomers related molecules: no related molecules available.