MMsINC Database Search


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

MMsINC code: MMs00175099

Type: Neutral
Formula: C₁₉H₂₅N₃O₃S

SMILES:

S(=O)(=O)(NC(C)(C)C)c1ccc(cc1)CCC(=O)NCc1cccnc1

InChI:

InChI=1/C19H25N3O3S/c1-19(2,3)22-26(24,25)17-9-6-15(7-10-17)8-11-18(23)21-14-16-5-4-12-20-13-16/h4-7,9-10,12-13,22H,8,11,14H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0831 kcal/mol

Physical Properties
Molecular Weight: 375.493 g/mol	logS: -2.80377	SlogP: 2.67377	Reactive groups: 0

Topological Properties
Globularity: 0.047027	Sterimol/B1: 2.46419	Sterimol/B2: 3.1153	Sterimol/B3: 4.9249
Sterimol/B4: 5.49012	Sterimol/L: 20.7477

Surface and Volume Properties
Accessible surface: 655.402	Positive charged surface: 429.05	Negative charged surface: 226.352	Volume: 357.25
Hydrophobic surface: 468.81	Hydrophilic surface: 186.592

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.