MMsINC Database Search


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

MMsINC code: MMs00715703

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

s1c2c(CCCC2)c(C(OCCC)=O)c1NC(=O)c1ccncc1

InChI:

InChI=1/C18H20N2O3S/c1-2-11-23-18(22)15-13-5-3-4-6-14(13)24-17(15)20-16(21)12-7-9-19-10-8-12/h7-10H,2-6,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4347 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -4.06126	SlogP: 3.84094	Reactive groups: 0

Topological Properties
Globularity: 0.0452337	Sterimol/B1: 2.16576	Sterimol/B2: 2.63988	Sterimol/B3: 4.05857
Sterimol/B4: 11.2329	Sterimol/L: 15.4525

Surface and Volume Properties
Accessible surface: 612.254	Positive charged surface: 423.741	Negative charged surface: 188.512	Volume: 321.75
Hydrophobic surface: 509.664	Hydrophilic surface: 102.59

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.