MMsINC Database Search


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

MMsINC code: MMs01029597

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S1CC(=O)N(c2cccnc12)CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C19H21N3O2S/c1-14(9-10-15-6-3-2-4-7-15)21-17(23)12-22-16-8-5-11-20-19(16)25-13-18(22)24/h2-8,11,14H,9-10,12-13H2,1H3,(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4514 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -4.23526	SlogP: 2.65777	Reactive groups: 0

Topological Properties
Globularity: 0.0708552	Sterimol/B1: 1.969	Sterimol/B2: 2.81445	Sterimol/B3: 4.82851
Sterimol/B4: 9.16178	Sterimol/L: 17.7041

Surface and Volume Properties
Accessible surface: 621.426	Positive charged surface: 380.789	Negative charged surface: 240.637	Volume: 339.125
Hydrophobic surface: 472.566	Hydrophilic surface: 148.86

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.