MMsINC Database Search


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

MMsINC code: MMs01287854

Type: Neutral
Formula: C₁₁H₁₅NO₃S

SMILES:

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

InChI:

InChI=1/C11H15NO3S/c1-3-9-12-16(13,14)11-7-5-10(6-8-11)15-4-2/h3,5-8,12H,1,4,9H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.56931 kcal/mol

Physical Properties
Molecular Weight: 241.311 g/mol	logS: -2.09668	SlogP: 1.5496	Reactive groups: 0

Topological Properties
Globularity: 0.0861848	Sterimol/B1: 3.3624	Sterimol/B2: 3.42979	Sterimol/B3: 4.07536
Sterimol/B4: 5.98645	Sterimol/L: 14.3353

Surface and Volume Properties
Accessible surface: 473.76	Positive charged surface: 275.732	Negative charged surface: 198.029	Volume: 224.875
Hydrophobic surface: 303.334	Hydrophilic surface: 170.426

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.