MMsINC Database Search


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

MMsINC code: MMs00860750

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S₂

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)Nc1ccccc1OC

InChI:

InChI=1/C18H18N2O3S2/c1-3-23-12-8-9-14-16(10-12)25-18(20-14)24-11-17(21)19-13-6-4-5-7-15(13)22-2/h4-10H,3,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6513 kcal/mol

Physical Properties
Molecular Weight: 374.485 g/mol	logS: -6.11753	SlogP: 4.4344	Reactive groups: 0

Topological Properties
Globularity: 0.00937102	Sterimol/B1: 2.63631	Sterimol/B2: 3.19639	Sterimol/B3: 4.63733
Sterimol/B4: 5.94718	Sterimol/L: 21.4599

Surface and Volume Properties
Accessible surface: 652.254	Positive charged surface: 404.431	Negative charged surface: 247.823	Volume: 339
Hydrophobic surface: 518	Hydrophilic surface: 134.254

Pharmacophoric Properties
Hydrogen bond donors: 1	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.