MMsINC Database Search


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MMsINC code: MMs01590567

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)N(C)C)cc1)c1cc2CCCCc2cc1

InChI:

InChI=1/C18H22N2O4S2/c1-20(2)26(23,24)17-11-8-16(9-12-17)19-25(21,22)18-10-7-14-5-3-4-6-15(14)13-18/h7-13,19H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2407 kcal/mol

Physical Properties
Molecular Weight: 394.516 g/mol	logS: -4.83652	SlogP: 2.61644	Reactive groups: 0

Topological Properties
Globularity: 0.102293	Sterimol/B1: 3.09968	Sterimol/B2: 4.16231	Sterimol/B3: 4.85037
Sterimol/B4: 6.20828	Sterimol/L: 16.6554

Surface and Volume Properties
Accessible surface: 619.176	Positive charged surface: 399.537	Negative charged surface: 219.639	Volume: 348.75
Hydrophobic surface: 482.114	Hydrophilic surface: 137.062

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.