MMsINC Database Search


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MMsINC code: MMs02032148

Type: Neutral
Formula: C₂₂H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(cc1)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C22H22N2O4S/c1-24(16-17-6-4-3-5-7-17)29(26,27)21-14-8-18(9-15-21)22(25)23-19-10-12-20(28-2)13-11-19/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)=94.215 kcal/mol

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -5.08671	SlogP: 4.0346	Reactive groups: 0

Topological Properties
Globularity: 0.0290568	Sterimol/B1: 1.969	Sterimol/B2: 3.67395	Sterimol/B3: 4.08525
Sterimol/B4: 6.17322	Sterimol/L: 23.2668

Surface and Volume Properties
Accessible surface: 680.003	Positive charged surface: 412.586	Negative charged surface: 267.417	Volume: 383.75
Hydrophobic surface: 581.805	Hydrophilic surface: 98.198

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.