MMsINC Database Search


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MMsINC code: MMs01985068

Type: Neutral
Formula: C₂₂H₂₀N₄O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)Nc1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H20N4O3S/c1-26(2)30(28,29)16-13-11-15(12-14-16)22(27)25-18-8-4-3-7-17(18)21-23-19-9-5-6-10-20(19)24-21/h3-14H,1-2H3,(H,23,24)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.459 kcal/mol

Physical Properties
Molecular Weight: 420.493 g/mol	logS: -6.37379	SlogP: 3.7325	Reactive groups: 0

Topological Properties
Globularity: 0.0402901	Sterimol/B1: 2.11244	Sterimol/B2: 5.36077	Sterimol/B3: 5.43863
Sterimol/B4: 8.32271	Sterimol/L: 16.834

Surface and Volume Properties
Accessible surface: 663.498	Positive charged surface: 394.958	Negative charged surface: 268.541	Volume: 381.875
Hydrophobic surface: 550.451	Hydrophilic surface: 113.047

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.