MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02739101

Type: Tautomer
Formula: C₁₉H₂₂N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(N\C=C/2\CCCCC\2=O)cc1

InChI:

InChI=1/C19H22N4O3S/c1-13-11-14(2)22-19(21-13)23-27(25,26)17-9-7-16(8-10-17)20-12-15-5-3-4-6-18(15)24/h7-12,20H,3-6H2,1-2H3,(H,21,22,23)/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9375 kcal/mol

Physical Properties
Molecular Weight: 386.476 g/mol	logS: -4.21774	SlogP: 3.33314	Reactive groups: 1

Topological Properties
Globularity: 0.0535359	Sterimol/B1: 2.41481	Sterimol/B2: 2.85001	Sterimol/B3: 5.11542
Sterimol/B4: 8.19252	Sterimol/L: 18.3826

Surface and Volume Properties
Accessible surface: 634.639	Positive charged surface: 383.556	Negative charged surface: 251.083	Volume: 351.5
Hydrophobic surface: 487.488	Hydrophilic surface: 147.151

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

search links for this molecule:

Parent related molecule:

MMs02739100
PUBCHEM-ZINC00831612