MMsINC Database Search


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

MMsINC code: MMs02045611

Type: Neutral
Formula: C₁₉H₂₁N₃O₄S₂

SMILES:

s1c(nc(C)c1CCNS(=O)(=O)c1cc(OC)ccc1OC)-c1cccnc1

InChI:

InChI=1/C19H21N3O4S2/c1-13-17(27-19(22-13)14-5-4-9-20-12-14)8-10-21-28(23,24)18-11-15(25-2)6-7-16(18)26-3/h4-7,9,11-12,21H,8,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7189 kcal/mol

Physical Properties
Molecular Weight: 419.526 g/mol	logS: -3.91645	SlogP: 3.05169	Reactive groups: 0

Topological Properties
Globularity: 0.0671255	Sterimol/B1: 2.30437	Sterimol/B2: 3.39285	Sterimol/B3: 4.64633
Sterimol/B4: 8.38215	Sterimol/L: 18.7348

Surface and Volume Properties
Accessible surface: 663.512	Positive charged surface: 439.841	Negative charged surface: 223.671	Volume: 371.125
Hydrophobic surface: 537.834	Hydrophilic surface: 125.678

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: no related molecules available.