MMsINC Database Search


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MMsINC code: MMs00858231

Type: Neutral
Formula: C₂₀H₂₀N₄O₅S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C20H20N4O5S/c1-13-10-11-21-20(22-13)24-30(26,27)16-7-5-15(6-8-16)23-19(25)14-4-9-17(28-2)18(12-14)29-3/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)=62.9468 kcal/mol

Physical Properties
Molecular Weight: 428.469 g/mol	logS: -4.93546	SlogP: 2.85532	Reactive groups: 0

Topological Properties
Globularity: 0.0483941	Sterimol/B1: 2.45726	Sterimol/B2: 3.18879	Sterimol/B3: 5.78025
Sterimol/B4: 8.59624	Sterimol/L: 19.2666

Surface and Volume Properties
Accessible surface: 692.608	Positive charged surface: 452.642	Negative charged surface: 239.966	Volume: 378
Hydrophobic surface: 532.008	Hydrophilic surface: 160.6

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.