MMsINC Database Search


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

MMsINC code: MMs01313044

Type: Neutral
Formula: C₂₁H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H25N3O3S/c1-3-24(4-2)28(26,27)18-11-9-16(10-12-18)21(25)22-14-13-17-15-23-20-8-6-5-7-19(17)20/h5-12,15,23H,3-4,13-14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7245 kcal/mol

Physical Properties
Molecular Weight: 399.515 g/mol	logS: -4.21826	SlogP: 3.17087	Reactive groups: 0

Topological Properties
Globularity: 0.0389415	Sterimol/B1: 2.45487	Sterimol/B2: 3.79323	Sterimol/B3: 3.98826
Sterimol/B4: 6.48158	Sterimol/L: 21.0373

Surface and Volume Properties
Accessible surface: 682.785	Positive charged surface: 404.29	Negative charged surface: 273.667	Volume: 380.75
Hydrophobic surface: 498.809	Hydrophilic surface: 183.976

Pharmacophoric Properties
Hydrogen bond donors: 2	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.