MMsINC Database Search


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

MMsINC code: MMs00115576

Type: Neutral
Formula: C₁₄H₁₉NO₂S

SMILES:

S(CC(=O)NCC1OCCC1)c1ccc(cc1)C

InChI:

InChI=1/C14H19NO2S/c1-11-4-6-13(7-5-11)18-10-14(16)15-9-12-3-2-8-17-12/h4-7,12H,2-3,8-10H2,1H3,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.154 kcal/mol

Physical Properties
Molecular Weight: 265.377 g/mol	logS: -3.74779	SlogP: 2.38232	Reactive groups: 0

Topological Properties
Globularity: 0.0203372	Sterimol/B1: 2.62021	Sterimol/B2: 2.96746	Sterimol/B3: 3.15031
Sterimol/B4: 5.33429	Sterimol/L: 18.1589

Surface and Volume Properties
Accessible surface: 535.452	Positive charged surface: 356.236	Negative charged surface: 179.216	Volume: 264.375
Hydrophobic surface: 443.229	Hydrophilic surface: 92.223

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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.