MMsINC Database Search


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

MMsINC code: MMs03800941

Type: Neutral
Formula: C₂₁H₁₉N₃O₃S

SMILES:

S(=O)(=O)(NCCOc1ccccc1)c1cc2[nH]c(nc2cc1)-c1ccccc1

InChI:

InChI=1/C21H19N3O3S/c25-28(26,22-13-14-27-17-9-5-2-6-10-17)18-11-12-19-20(15-18)24-21(23-19)16-7-3-1-4-8-16/h1-12,15,22H,13-14H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.467 kcal/mol

Physical Properties
Molecular Weight: 393.467 g/mol	logS: -6.17294	SlogP: 3.5872	Reactive groups: 0

Topological Properties
Globularity: 0.0531965	Sterimol/B1: 3.37253	Sterimol/B2: 3.7047	Sterimol/B3: 5.0365
Sterimol/B4: 8.02486	Sterimol/L: 20.0211

Surface and Volume Properties
Accessible surface: 673.453	Positive charged surface: 366.665	Negative charged surface: 306.788	Volume: 359.5
Hydrophobic surface: 556.419	Hydrophilic surface: 117.034

Pharmacophoric Properties
Hydrogen bond donors: 3	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.