MMsINC Database Search


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MMsINC code: MMs03452463

Type: Neutral
Formula: C₂₂H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(Oc2ccc(cc2)C(=O)c2ccccc2)nc1

InChI:

InChI=1/C22H22N2O4S/c1-3-24(4-2)29(26,27)20-14-15-21(23-16-20)28-19-12-10-18(11-13-19)22(25)17-8-6-5-7-9-17/h5-16H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1201 kcal/mol

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -4.8615	SlogP: 4.1354	Reactive groups: 0

Topological Properties
Globularity: 0.0323833	Sterimol/B1: 2.48852	Sterimol/B2: 3.2874	Sterimol/B3: 4.9655
Sterimol/B4: 8.10164	Sterimol/L: 19.2856

Surface and Volume Properties
Accessible surface: 673.856	Positive charged surface: 385.026	Negative charged surface: 288.829	Volume: 382.75
Hydrophobic surface: 536.062	Hydrophilic surface: 137.794

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.