MMsINC Database Search


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MMsINC code: MMs00516033

Type: Neutral
Formula: C₁₉H₂₂N₂O₂S₂

SMILES:

s1c2cc(S(=O)(=O)NCc3ccc(cc3)C(C)(C)C)ccc2nc1C

InChI:

InChI=1/C19H22N2O2S2/c1-13-21-17-10-9-16(11-18(17)24-13)25(22,23)20-12-14-5-7-15(8-6-14)19(2,3)4/h5-11,20H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9272 kcal/mol

Physical Properties
Molecular Weight: 374.529 g/mol	logS: -5.68774	SlogP: 4.64712	Reactive groups: 0

Topological Properties
Globularity: 0.0640206	Sterimol/B1: 2.22047	Sterimol/B2: 3.37198	Sterimol/B3: 4.6368
Sterimol/B4: 8.11482	Sterimol/L: 19.0275

Surface and Volume Properties
Accessible surface: 639.123	Positive charged surface: 353.527	Negative charged surface: 285.596	Volume: 349.625
Hydrophobic surface: 480.974	Hydrophilic surface: 158.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.