MMsINC Database Search


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

MMsINC code: MMs01930879

Type: Neutral
Formula: C₁₄H₂₀N₄O₃S

SMILES:

S(=O)(=O)(Nc1cc2nc3n(CCN(C3)CCOC)c2cc1)C

InChI:

InChI=1/C14H20N4O3S/c1-21-8-7-17-5-6-18-13-4-3-11(16-22(2,19)20)9-12(13)15-14(18)10-17/h3-4,9,16H,5-8,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2293 kcal/mol

Physical Properties
Molecular Weight: 324.405 g/mol	logS: -1.53132	SlogP: 1.4026	Reactive groups: 0

Topological Properties
Globularity: 0.0739641	Sterimol/B1: 2.04484	Sterimol/B2: 2.53117	Sterimol/B3: 4.64116
Sterimol/B4: 7.08405	Sterimol/L: 16.9041

Surface and Volume Properties
Accessible surface: 561.923	Positive charged surface: 404.741	Negative charged surface: 157.181	Volume: 292
Hydrophobic surface: 432.493	Hydrophilic surface: 129.43

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01930880
IBS-ZINC05208075