MMsINC Database Search


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MMsINC code: MMs00221094

Type: Neutral
Formula: C₂₃H₂₆N₂O₄S₂

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC)c1ccc(S(=O)(=O)N(Cc2ccccc2)C)cc1

InChI:

InChI=1/C23H26N2O4S2/c1-3-25(19-21-12-8-5-9-13-21)31(28,29)23-16-14-22(15-17-23)30(26,27)24(2)18-20-10-6-4-7-11-20/h4-17H,3,18-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0871 kcal/mol

Physical Properties
Molecular Weight: 458.603 g/mol	logS: -5.07501	SlogP: 4.2509	Reactive groups: 0

Topological Properties
Globularity: 0.0303649	Sterimol/B1: 2.54645	Sterimol/B2: 3.81179	Sterimol/B3: 4.65336
Sterimol/B4: 7.4733	Sterimol/L: 22.0704

Surface and Volume Properties
Accessible surface: 706.535	Positive charged surface: 398.9	Negative charged surface: 307.635	Volume: 422
Hydrophobic surface: 583.416	Hydrophilic surface: 123.119

Pharmacophoric Properties
Hydrogen bond donors: 0	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.