MMsINC Database Search


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MMsINC code: MMs00226375

Type: Neutral
Formula: C₂₀H₂₀N₄O₄S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)COc2ccc(cc2)CC)cc1

InChI:

InChI=1/C20H20N4O4S/c1-2-15-4-8-17(9-5-15)28-14-19(25)23-16-6-10-18(11-7-16)29(26,27)24-20-21-12-3-13-22-20/h3-13H,2,14H2,1H3,(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)=48.5867 kcal/mol

Physical Properties
Molecular Weight: 412.47 g/mol	logS: -5.58727	SlogP: 2.85727	Reactive groups: 0

Topological Properties
Globularity: 0.0209517	Sterimol/B1: 3.02453	Sterimol/B2: 4.18078	Sterimol/B3: 4.38679
Sterimol/B4: 5.92996	Sterimol/L: 22.2027

Surface and Volume Properties
Accessible surface: 686.442	Positive charged surface: 423.889	Negative charged surface: 262.553	Volume: 369.5
Hydrophobic surface: 493.726	Hydrophilic surface: 192.716

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.