MMsINC Database Search


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MMsINC code: MMs00895191

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(CCC(=O)N1CCN(CC1)c1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C21H26N2O4S/c1-17-3-9-20(10-4-17)28(25,26)16-11-21(24)23-14-12-22(13-15-23)18-5-7-19(27-2)8-6-18/h3-10H,11-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.345 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -3.86896	SlogP: 2.51622	Reactive groups: 0

Topological Properties
Globularity: 0.0434014	Sterimol/B1: 2.86062	Sterimol/B2: 3.98292	Sterimol/B3: 4.53392
Sterimol/B4: 5.87188	Sterimol/L: 22.8267

Surface and Volume Properties
Accessible surface: 690.579	Positive charged surface: 450.591	Negative charged surface: 239.988	Volume: 379
Hydrophobic surface: 580.609	Hydrophilic surface: 109.97

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.