MMsINC Database Search


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

MMsINC code: MMs02682406

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S(=O)(=O)(NC1CCCC1)c1cc2nc([nH]c2cc1)-c1ccccc1

InChI:

InChI=1/C18H19N3O2S/c22-24(23,21-14-8-4-5-9-14)15-10-11-16-17(12-15)20-18(19-16)13-6-2-1-3-7-13/h1-3,6-7,10-12,14,21H,4-5,8-9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7079 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -5.28414	SlogP: 3.4508	Reactive groups: 0

Topological Properties
Globularity: 0.0661199	Sterimol/B1: 2.96993	Sterimol/B2: 3.72357	Sterimol/B3: 4.44383
Sterimol/B4: 6.69531	Sterimol/L: 17.1423

Surface and Volume Properties
Accessible surface: 587.213	Positive charged surface: 341.043	Negative charged surface: 246.17	Volume: 316.375
Hydrophobic surface: 479.134	Hydrophilic surface: 108.079

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.