MMsINC Database Search


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

MMsINC code: MMs00241717

Type: Neutral
Formula: C₁₉H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccncc1)Cc1ccccc1

InChI:

InChI=1/C19H23N3O3S/c23-19(21-13-16-8-10-20-11-9-16)18-7-4-12-22(14-18)26(24,25)15-17-5-2-1-3-6-17/h1-3,5-6,8-11,18H,4,7,12-15H2,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3517 kcal/mol

Physical Properties
Molecular Weight: 373.477 g/mol	logS: -2.23367	SlogP: 2.4726	Reactive groups: 0

Topological Properties
Globularity: 0.0375555	Sterimol/B1: 3.25782	Sterimol/B2: 3.39986	Sterimol/B3: 3.9161
Sterimol/B4: 6.50065	Sterimol/L: 20.1127

Surface and Volume Properties
Accessible surface: 646.595	Positive charged surface: 433.855	Negative charged surface: 212.739	Volume: 350.25
Hydrophobic surface: 542.168	Hydrophilic surface: 104.427

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.