MMsINC Database Search


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MMsINC code: MMs00233343

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1ccccc1)c1cc(S(=O)(=O)Nc2ccccc2)c(cc1C)C

InChI:

InChI=1/C20H20N2O4S2/c1-15-13-16(2)20(28(25,26)22-18-11-7-4-8-12-18)14-19(15)27(23,24)21-17-9-5-3-6-10-17/h3-14,21-22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2084 kcal/mol

Physical Properties
Molecular Weight: 416.522 g/mol	logS: -5.0295	SlogP: 3.90504	Reactive groups: 0

Topological Properties
Globularity: 0.251307	Sterimol/B1: 2.39535	Sterimol/B2: 3.35404	Sterimol/B3: 7.09561
Sterimol/B4: 7.26285	Sterimol/L: 14.7216

Surface and Volume Properties
Accessible surface: 624.501	Positive charged surface: 321.745	Negative charged surface: 302.757	Volume: 364.75
Hydrophobic surface: 480.237	Hydrophilic surface: 144.264

Pharmacophoric Properties
Hydrogen bond donors: 2	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.