MMsINC Database Search


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MMsINC code: MMs00348499

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1ccc(NS(=O)(=O)c2ccccc2)cc1

InChI:

InChI=1/C18H22N2O4S2/c1-15-11-13-20(14-12-15)26(23,24)18-9-7-16(8-10-18)19-25(21,22)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1819 kcal/mol

Physical Properties
Molecular Weight: 394.516 g/mol	logS: -4.22965	SlogP: 2.908	Reactive groups: 0

Topological Properties
Globularity: 0.0799373	Sterimol/B1: 3.58423	Sterimol/B2: 3.94109	Sterimol/B3: 4.65296
Sterimol/B4: 4.72035	Sterimol/L: 17.8035

Surface and Volume Properties
Accessible surface: 616.447	Positive charged surface: 359.998	Negative charged surface: 256.449	Volume: 346
Hydrophobic surface: 460.331	Hydrophilic surface: 156.116

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.