MMsINC Database Search


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

MMsINC code: MMs03180102

Type: Neutral
Formula: C₁₂H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)N)C)c1cc(C)c(OCC)cc1

InChI:

InChI=1/C12H18N2O4S/c1-4-18-11-6-5-10(7-9(11)2)19(16,17)14(3)8-12(13)15/h5-7H,4,8H2,1-3H3,(H2,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4479 kcal/mol

Physical Properties
Molecular Weight: 286.352 g/mol	logS: -2.11506	SlogP: 0.49952	Reactive groups: 0

Topological Properties
Globularity: 0.101632	Sterimol/B1: 2.92313	Sterimol/B2: 3.8379	Sterimol/B3: 4.67731
Sterimol/B4: 5.89276	Sterimol/L: 13.5748

Surface and Volume Properties
Accessible surface: 503.364	Positive charged surface: 348.842	Negative charged surface: 154.522	Volume: 257.75
Hydrophobic surface: 331.322	Hydrophilic surface: 172.042

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.