MMsINC Database Search


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MMsINC code: MMs00221124

Type: Neutral
Formula: C₂₀H₂₀N₄O₄S

SMILES:

S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)c2ccccc2OC)cc1

InChI:

InChI=1/C20H20N4O4S/c1-13-12-19(22-14(2)21-13)24-29(26,27)16-10-8-15(9-11-16)23-20(25)17-6-4-5-7-18(17)28-3/h4-12H,1-3H3,(H,23,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7356 kcal/mol

Physical Properties
Molecular Weight: 412.47 g/mol	logS: -4.58689	SlogP: 3.15514	Reactive groups: 0

Topological Properties
Globularity: 0.0730977	Sterimol/B1: 2.35354	Sterimol/B2: 2.85856	Sterimol/B3: 6.17491
Sterimol/B4: 8.58125	Sterimol/L: 17.5125

Surface and Volume Properties
Accessible surface: 666.949	Positive charged surface: 400.655	Negative charged surface: 266.293	Volume: 369.875
Hydrophobic surface: 522.751	Hydrophilic surface: 144.198

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.