MMsINC Database Search


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MMsINC code: MMs02729111

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S₂

SMILES:

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

InChI:

InChI=1/C21H22N2O4S2/c1-23(16-18-8-4-2-5-9-18)29(26,27)21-14-12-20(13-15-21)22-28(24,25)17-19-10-6-3-7-11-19/h2-15,22H,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3604 kcal/mol

Physical Properties
Molecular Weight: 430.549 g/mol	logS: -4.67222	SlogP: 3.982	Reactive groups: 0

Topological Properties
Globularity: 0.0445219	Sterimol/B1: 2.357	Sterimol/B2: 2.84555	Sterimol/B3: 5.32872
Sterimol/B4: 6.91152	Sterimol/L: 20.7479

Surface and Volume Properties
Accessible surface: 677.445	Positive charged surface: 377.982	Negative charged surface: 299.463	Volume: 388.25
Hydrophobic surface: 549.634	Hydrophilic surface: 127.811

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.