MMsINC Database Search


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MMsINC code: MMs02612228

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S₂

SMILES:

s1cccc1C(=O)N(Cc1ncccc1)c1ccc(S(=O)(=O)C)cc1

InChI:

InChI=1/C18H16N2O3S2/c1-25(22,23)16-9-7-15(8-10-16)20(13-14-5-2-3-11-19-14)18(21)17-6-4-12-24-17/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.608 kcal/mol

Physical Properties
Molecular Weight: 372.469 g/mol	logS: -3.85892	SlogP: 3.66	Reactive groups: 0

Topological Properties
Globularity: 0.141424	Sterimol/B1: 2.73999	Sterimol/B2: 4.00525	Sterimol/B3: 4.85646
Sterimol/B4: 7.99968	Sterimol/L: 14.841

Surface and Volume Properties
Accessible surface: 566.459	Positive charged surface: 313.274	Negative charged surface: 253.185	Volume: 328.25
Hydrophobic surface: 462.591	Hydrophilic surface: 103.868

Pharmacophoric Properties
Hydrogen bond donors: 0	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.