MMsINC Database Search


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

MMsINC code: MMs01029726

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S1CC(=O)N(c2cccnc12)CCCC(=O)NCc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2938 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -4.20242	SlogP: 3.19172	Reactive groups: 0

Topological Properties
Globularity: 0.030101	Sterimol/B1: 2.36418	Sterimol/B2: 4.38725	Sterimol/B3: 4.84119
Sterimol/B4: 5.19067	Sterimol/L: 19.7689

Surface and Volume Properties
Accessible surface: 637.133	Positive charged surface: 399.012	Negative charged surface: 238.121	Volume: 341.125
Hydrophobic surface: 485.296	Hydrophilic surface: 151.837

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.