MMsINC Database Search


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MMsINC code: MMs00215920

Type: Neutral
Formula: C₂₀H₁₆N₄O₄S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2oc3c(cccc3)c2C)cc1

InChI:

InChI=1/C20H16N4O4S/c1-13-16-5-2-3-6-17(16)28-18(13)19(25)23-14-7-9-15(10-8-14)29(26,27)24-20-21-11-4-12-22-20/h2-12H,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)=34.0219 kcal/mol

Physical Properties
Molecular Weight: 408.438 g/mol	logS: -6.28003	SlogP: 3.58432	Reactive groups: 0

Topological Properties
Globularity: 0.081138	Sterimol/B1: 2.23434	Sterimol/B2: 4.55399	Sterimol/B3: 5.83829
Sterimol/B4: 6.74743	Sterimol/L: 18.6834

Surface and Volume Properties
Accessible surface: 641.594	Positive charged surface: 374.92	Negative charged surface: 260.584	Volume: 351.75
Hydrophobic surface: 483.543	Hydrophilic surface: 158.051

Pharmacophoric Properties
Hydrogen bond donors: 2	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.