MMsINC Database Search


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MMsINC code: MMs00545437

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S₂

SMILES:

s1cccc1S(=O)(=O)N1Cc2c(CC1C(=O)N1CCOCC1)cccc2

InChI:

InChI=1/C18H20N2O4S2/c21-18(19-7-9-24-10-8-19)16-12-14-4-1-2-5-15(14)13-20(16)26(22,23)17-6-3-11-25-17/h1-6,11,16H,7-10,12-13H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.605 kcal/mol

Physical Properties
Molecular Weight: 392.5 g/mol	logS: -3.57328	SlogP: 1.98887	Reactive groups: 0

Topological Properties
Globularity: 0.194958	Sterimol/B1: 2.097	Sterimol/B2: 2.99847	Sterimol/B3: 5.7421
Sterimol/B4: 8.89576	Sterimol/L: 14.2793

Surface and Volume Properties
Accessible surface: 570.75	Positive charged surface: 357.438	Negative charged surface: 213.311	Volume: 339.125
Hydrophobic surface: 508.766	Hydrophilic surface: 61.984

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.