MMsINC Database Search


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

MMsINC code: MMs03094028

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(\N=C\c2ccc(OC)cc2OC)cc1

InChI:

InChI=1/C20H19N3O4S/c1-26-17-9-6-15(19(13-17)27-2)14-22-16-7-10-18(11-8-16)28(24,25)23-20-5-3-4-12-21-20/h3-14H,1-2H3,(H,21,23)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7075 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -4.12534	SlogP: 3.6502	Reactive groups: 0

Topological Properties
Globularity: 0.093591	Sterimol/B1: 3.51096	Sterimol/B2: 4.3757	Sterimol/B3: 4.63996
Sterimol/B4: 5.8281	Sterimol/L: 18.9702

Surface and Volume Properties
Accessible surface: 662.801	Positive charged surface: 437.553	Negative charged surface: 225.248	Volume: 360.875
Hydrophobic surface: 546.338	Hydrophilic surface: 116.463

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.