MMsINC Database Search


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MMsINC code: MMs00149159

Type: Neutral
Formula: C₂₂H₂₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc2nc(n(c2cc1)Cc1ccccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C22H21N3O2S/c1-16-8-11-20(12-9-16)28(26,27)24-19-10-13-22-21(14-19)23-17(2)25(22)15-18-6-4-3-5-7-18/h3-14,24H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5262 kcal/mol

Physical Properties
Molecular Weight: 391.495 g/mol	logS: -5.59454	SlogP: 4.76864	Reactive groups: 0

Topological Properties
Globularity: 0.0917333	Sterimol/B1: 2.69091	Sterimol/B2: 2.93547	Sterimol/B3: 5.38618
Sterimol/B4: 7.67712	Sterimol/L: 17.2804

Surface and Volume Properties
Accessible surface: 647.686	Positive charged surface: 354.914	Negative charged surface: 292.772	Volume: 369.375
Hydrophobic surface: 531.716	Hydrophilic surface: 115.97

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.