MMsINC Database Search


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MMsINC code: MMs00405469

Type: Neutral
Formula: C₁₉H₂₃N₃O₅S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1ccc(OC(C(=O)N2CCOCC2)C)cc1

InChI:

InChI=1/C19H23N3O5S/c1-15(19(23)22-9-11-26-12-10-22)27-17-4-6-18(7-5-17)28(24,25)21-14-16-3-2-8-20-13-16/h2-8,13,15,21H,9-12,14H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6489 kcal/mol

Physical Properties
Molecular Weight: 405.475 g/mol	logS: -2.46827	SlogP: 1.4526	Reactive groups: 0

Topological Properties
Globularity: 0.0722464	Sterimol/B1: 3.27019	Sterimol/B2: 3.63883	Sterimol/B3: 4.90766
Sterimol/B4: 6.66655	Sterimol/L: 18.8713

Surface and Volume Properties
Accessible surface: 669.679	Positive charged surface: 444.927	Negative charged surface: 224.752	Volume: 364
Hydrophobic surface: 501.167	Hydrophilic surface: 168.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.