MMsINC Database Search


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MMsINC code: MMs01680909

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1occc1)CC(=O)NC1CCCCC1)c1cc(ccc1C)C

InChI:

InChI=1/C21H28N2O4S/c1-16-10-11-17(2)20(13-16)28(25,26)23(14-19-9-6-12-27-19)15-21(24)22-18-7-4-3-5-8-18/h6,9-13,18H,3-5,7-8,14-15H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8718 kcal/mol

Physical Properties
Molecular Weight: 404.531 g/mol	logS: -5.09601	SlogP: 3.80264	Reactive groups: 0

Topological Properties
Globularity: 0.176636	Sterimol/B1: 2.41843	Sterimol/B2: 2.43082	Sterimol/B3: 6.28261
Sterimol/B4: 10.1065	Sterimol/L: 16.1292

Surface and Volume Properties
Accessible surface: 654.009	Positive charged surface: 413.312	Negative charged surface: 240.696	Volume: 384.875
Hydrophobic surface: 572.492	Hydrophilic surface: 81.517

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

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Ions/Tautomers related molecules: no related molecules available.