MMsINC Database Search


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MMsINC code: MMs01627929

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S₂

SMILES:

s1c2CCCCc2cc1C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1OC

InChI:

InChI=1/C18H22N2O4S2/c1-20(2)26(22,23)13-8-9-15(24-3)14(11-13)19-18(21)17-10-12-6-4-5-7-16(12)25-17/h8-11H,4-7H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1161 kcal/mol

Physical Properties
Molecular Weight: 394.516 g/mol	logS: -4.21429	SlogP: 3.13804	Reactive groups: 0

Topological Properties
Globularity: 0.0435611	Sterimol/B1: 2.14317	Sterimol/B2: 2.52861	Sterimol/B3: 4.79098
Sterimol/B4: 9.97346	Sterimol/L: 17.9835

Surface and Volume Properties
Accessible surface: 645.033	Positive charged surface: 457.62	Negative charged surface: 187.413	Volume: 351.375
Hydrophobic surface: 546.761	Hydrophilic surface: 98.272

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.