MMsINC Database Search


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MMsINC code: MMs01234964

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)N(Cc2ccccc2)C)cc1)c1ccc(cc1)C

InChI:

InChI=1/C21H22N2O4S2/c1-17-8-12-20(13-9-17)28(24,25)22-19-10-14-21(15-11-19)29(26,27)23(2)16-18-6-4-3-5-7-18/h3-15,22H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1444 kcal/mol

Physical Properties
Molecular Weight: 430.549 g/mol	logS: -5.2021	SlogP: 3.88292	Reactive groups: 0

Topological Properties
Globularity: 0.0725415	Sterimol/B1: 2.19732	Sterimol/B2: 4.1863	Sterimol/B3: 4.20654
Sterimol/B4: 8.29541	Sterimol/L: 18.7277

Surface and Volume Properties
Accessible surface: 669.013	Positive charged surface: 370.579	Negative charged surface: 298.434	Volume: 387
Hydrophobic surface: 536.706	Hydrophilic surface: 132.307

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.