MMsINC Database Search


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MMsINC code: MMs01190532

Type: Neutral
Formula: C₂₀H₂₈N₂O₄S₂

SMILES:

s1cccc1C(=O)N(Cc1ccc(N(CC)CC)cc1OS(=O)(=O)C)C(C)C

InChI:

InChI=1/C20H28N2O4S2/c1-6-21(7-2)17-11-10-16(18(13-17)26-28(5,24)25)14-22(15(3)4)20(23)19-9-8-12-27-19/h8-13,15H,6-7,14H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=231.867 kcal/mol

Physical Properties
Molecular Weight: 424.586 g/mol	logS: -4.50931	SlogP: 4.2499	Reactive groups: 0

Topological Properties
Globularity: 0.211895	Sterimol/B1: 2.42838	Sterimol/B2: 4.26222	Sterimol/B3: 5.39788
Sterimol/B4: 7.60869	Sterimol/L: 15.7567

Surface and Volume Properties
Accessible surface: 642.835	Positive charged surface: 389.327	Negative charged surface: 253.507	Volume: 390
Hydrophobic surface: 474.214	Hydrophilic surface: 168.621

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.