MMsINC Database Search


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MMsINC code: MMs00860343

Type: Neutral
Formula: C₂₀H₂₀N₄O₄S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)COc2cc(ccc2)CC)cc1

InChI:

InChI=1/C20H20N4O4S/c1-2-15-5-3-6-17(13-15)28-14-19(25)23-16-7-9-18(10-8-16)29(26,27)24-20-21-11-4-12-22-20/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)=48.4239 kcal/mol

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

Topological Properties
Globularity: 0.0250529	Sterimol/B1: 2.54952	Sterimol/B2: 4.08488	Sterimol/B3: 5.09742
Sterimol/B4: 6.0811	Sterimol/L: 21.3325

Surface and Volume Properties
Accessible surface: 684.843	Positive charged surface: 422.281	Negative charged surface: 262.562	Volume: 369.25
Hydrophobic surface: 494.755	Hydrophilic surface: 190.088

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.