MMsINC Database Search


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

MMsINC code: MMs03316217

Type: Neutral
Formula: C₁₂H₁₈N₂O₃S

SMILES:

S(=O)(NCC)(=NC(OCC)=O)c1ccc(cc1)C

InChI:

InChI=1/C12H18N2O3S/c1-4-13-18(16,14-12(15)17-5-2)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3,(H,13,14,15,16)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-33.2503 kcal/mol

Physical Properties
Molecular Weight: 270.353 g/mol	logS: -2.756	SlogP: 2.60802	Reactive groups: 0

Topological Properties
Globularity: 0.0684544	Sterimol/B1: 2.38839	Sterimol/B2: 2.49127	Sterimol/B3: 5.00055
Sterimol/B4: 8.68993	Sterimol/L: 15.1248

Surface and Volume Properties
Accessible surface: 520.67	Positive charged surface: 336.332	Negative charged surface: 184.339	Volume: 255.375
Hydrophobic surface: 404.628	Hydrophilic surface: 116.042

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 0
Chiral centers: 1

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.