MMsINC Database Search


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MMsINC code: MMs02084278

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(N1CCCc2c1cc(NS(=O)(=O)CC)cc2)c1ccc(cc1)C

InChI:

InChI=1/C18H22N2O4S2/c1-3-25(21,22)19-16-9-8-15-5-4-12-20(18(15)13-16)26(23,24)17-10-6-14(2)7-11-17/h6-11,13,19H,3-5,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6854 kcal/mol

Physical Properties
Molecular Weight: 394.516 g/mol	logS: -4.14705	SlogP: 2.89809	Reactive groups: 0

Topological Properties
Globularity: 0.170438	Sterimol/B1: 2.39174	Sterimol/B2: 3.3177	Sterimol/B3: 5.7415
Sterimol/B4: 9.44754	Sterimol/L: 12.885

Surface and Volume Properties
Accessible surface: 588.809	Positive charged surface: 338.037	Negative charged surface: 250.772	Volume: 345.375
Hydrophobic surface: 434.289	Hydrophilic surface: 154.52

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.