MMsINC Database Search


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

MMsINC code: MMs02567221

Type: Neutral
Formula: C₁₅H₂₀N₄O₃S

SMILES:

S(=O)(=O)(NCCOC)c1ccc(Nc2nc(cc(n2)C)C)cc1

InChI:

InChI=1/C15H20N4O3S/c1-11-10-12(2)18-15(17-11)19-13-4-6-14(7-5-13)23(20,21)16-8-9-22-3/h4-7,10,16H,8-9H2,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.114 kcal/mol

Physical Properties
Molecular Weight: 336.416 g/mol	logS: -3.1172	SlogP: 1.76174	Reactive groups: 0

Topological Properties
Globularity: 0.0743651	Sterimol/B1: 2.39836	Sterimol/B2: 3.84947	Sterimol/B3: 4.95045
Sterimol/B4: 7.00104	Sterimol/L: 17.7876

Surface and Volume Properties
Accessible surface: 603.699	Positive charged surface: 416.09	Negative charged surface: 187.609	Volume: 311.125
Hydrophobic surface: 471.133	Hydrophilic surface: 132.566

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:

Ions/Tautomers related molecules: no related molecules available.