MMsINC Database Search


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MMsINC code: MMs02772729

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S₂

SMILES:

S(Cc1ccc(NC(=O)c2ccc(N(S(=O)(=O)C)C)cc2)cc1)c1ccccc1

InChI:

InChI=1/C22H22N2O3S2/c1-24(29(2,26)27)20-14-10-18(11-15-20)22(25)23-19-12-8-17(9-13-19)16-28-21-6-4-3-5-7-21/h3-15H,16H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.501 kcal/mol

Physical Properties
Molecular Weight: 426.561 g/mol	logS: -6.05773	SlogP: 4.8934	Reactive groups: 0

Topological Properties
Globularity: 0.0192066	Sterimol/B1: 2.88606	Sterimol/B2: 2.98253	Sterimol/B3: 3.95544
Sterimol/B4: 5.98276	Sterimol/L: 23.5351

Surface and Volume Properties
Accessible surface: 700.586	Positive charged surface: 373.97	Negative charged surface: 326.615	Volume: 392.625
Hydrophobic surface: 569.702	Hydrophilic surface: 130.884

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.