MMsINC Database Search


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MMsINC code: MMs00282188

Type: Neutral
Formula: C₂₁H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCCCOC)c1ccccc1OCC)c1ccc(cc1)C

InChI:

InChI=1/C21H28N2O5S/c1-4-28-20-9-6-5-8-19(20)23(16-21(24)22-14-7-15-27-3)29(25,26)18-12-10-17(2)11-13-18/h5-6,8-13H,4,7,14-16H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3942 kcal/mol

Physical Properties
Molecular Weight: 420.53 g/mol	logS: -4.49079	SlogP: 2.74172	Reactive groups: 0

Topological Properties
Globularity: 0.083729	Sterimol/B1: 2.36226	Sterimol/B2: 2.7239	Sterimol/B3: 6.8015
Sterimol/B4: 9.02787	Sterimol/L: 19.5699

Surface and Volume Properties
Accessible surface: 712.523	Positive charged surface: 495.405	Negative charged surface: 217.118	Volume: 402.5
Hydrophobic surface: 608.312	Hydrophilic surface: 104.211

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.