MMsINC Database Search


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MMsINC code: MMs00235202

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S₂

SMILES:

S(=O)(=O)(N1CCc2c(C1)cccc2)c1ccc(S(=O)(=O)NC2CCCC2)cc1

InChI:

InChI=1/C20H24N2O4S2/c23-27(24,21-18-7-3-4-8-18)19-9-11-20(12-10-19)28(25,26)22-14-13-16-5-1-2-6-17(16)15-22/h1-2,5-6,9-12,18,21H,3-4,7-8,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.554 kcal/mol

Physical Properties
Molecular Weight: 420.554 g/mol	logS: -4.04411	SlogP: 2.92087	Reactive groups: 0

Topological Properties
Globularity: 0.0436712	Sterimol/B1: 4.20875	Sterimol/B2: 4.20882	Sterimol/B3: 4.31178
Sterimol/B4: 4.44455	Sterimol/L: 20.4011

Surface and Volume Properties
Accessible surface: 655.737	Positive charged surface: 381.17	Negative charged surface: 274.567	Volume: 376.375
Hydrophobic surface: 528.81	Hydrophilic surface: 126.927

Pharmacophoric Properties
Hydrogen bond donors: 1	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.