MMsINC Database Search


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

MMsINC code: MMs02069576

Type: Neutral
Formula: C₁₂H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N(CCCC(=O)N)C)c1ccc(cc1)C

InChI:

InChI=1/C12H18N2O3S/c1-10-5-7-11(8-6-10)18(16,17)14(2)9-3-4-12(13)15/h5-8H,3-4,9H2,1-2H3,(H2,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.025 kcal/mol

Physical Properties
Molecular Weight: 270.353 g/mol	logS: -2.13461	SlogP: 0.88102	Reactive groups: 0

Topological Properties
Globularity: 0.136539	Sterimol/B1: 3.00202	Sterimol/B2: 3.02383	Sterimol/B3: 4.63016
Sterimol/B4: 7.68068	Sterimol/L: 12.6026

Surface and Volume Properties
Accessible surface: 488.293	Positive charged surface: 317.459	Negative charged surface: 170.834	Volume: 252.375
Hydrophobic surface: 324.785	Hydrophilic surface: 163.508

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.