MMsINC Database Search


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

MMsINC code: MMs03870906

Type: Neutral
Formula: C₁₈H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(=O)Nc1ccc(OC)nc1

InChI:

InChI=1/C18H23N3O4S/c1-5-21(6-2)26(23,24)16-11-14(8-7-13(16)3)18(22)20-15-9-10-17(25-4)19-12-15/h7-12H,5-6H2,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4919 kcal/mol

Physical Properties
Molecular Weight: 377.465 g/mol	logS: -3.18682	SlogP: 2.68142	Reactive groups: 0

Topological Properties
Globularity: 0.0717657	Sterimol/B1: 2.54167	Sterimol/B2: 3.62016	Sterimol/B3: 5.89088
Sterimol/B4: 7.42287	Sterimol/L: 17.2724

Surface and Volume Properties
Accessible surface: 627.43	Positive charged surface: 424.506	Negative charged surface: 202.924	Volume: 350.875
Hydrophobic surface: 484.949	Hydrophilic surface: 142.481

Pharmacophoric Properties
Hydrogen bond donors: 1	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.