MMsINC Database Search


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MMsINC code: MMs00145703

Type: Neutral
Formula: C₂₁H₂₂N₄O₅S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)c2cc(OC)cc(OC)c2)cc1

InChI:

InChI=1/C21H22N4O5S/c1-13-9-14(2)23-21(22-13)25-31(27,28)19-7-5-16(6-8-19)24-20(26)15-10-17(29-3)12-18(11-15)30-4/h5-12H,1-4H3,(H,24,26)(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9527 kcal/mol

Physical Properties
Molecular Weight: 442.496 g/mol	logS: -5.24885	SlogP: 3.16374	Reactive groups: 0

Topological Properties
Globularity: 0.0405741	Sterimol/B1: 2.32462	Sterimol/B2: 3.58344	Sterimol/B3: 5.90157
Sterimol/B4: 8.13311	Sterimol/L: 20.7833

Surface and Volume Properties
Accessible surface: 703.908	Positive charged surface: 448.886	Negative charged surface: 255.022	Volume: 393.25
Hydrophobic surface: 535.868	Hydrophilic surface: 168.04

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.