MMsINC Database Search


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MMsINC code: MMs00997172

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S₂

SMILES:

s1cccc1S(=O)(=O)N1CCC(CC1)C(=O)NCc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5641 kcal/mol

Physical Properties
Molecular Weight: 394.516 g/mol	logS: -3.56316	SlogP: 2.7402	Reactive groups: 0

Topological Properties
Globularity: 0.0843472	Sterimol/B1: 3.37709	Sterimol/B2: 4.87916	Sterimol/B3: 5.28116
Sterimol/B4: 5.38068	Sterimol/L: 18.528

Surface and Volume Properties
Accessible surface: 643.798	Positive charged surface: 391.174	Negative charged surface: 252.624	Volume: 351.625
Hydrophobic surface: 531.729	Hydrophilic surface: 112.069

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.