MMsINC Database Search


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

MMsINC code: MMs00536153

Type: Neutral
Formula: C₁₅H₁₇NO₃S

SMILES:

S(=O)(=O)(NCCOCc1ccccc1)c1ccccc1

InChI:

InChI=1/C15H17NO3S/c17-20(18,15-9-5-2-6-10-15)16-11-12-19-13-14-7-3-1-4-8-14/h1-10,16H,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.466 kcal/mol

Physical Properties
Molecular Weight: 291.371 g/mol	logS: -3.1334	SlogP: 2.4481	Reactive groups: 0

Topological Properties
Globularity: 0.130136	Sterimol/B1: 2.92206	Sterimol/B2: 3.97552	Sterimol/B3: 4.49189
Sterimol/B4: 6.56838	Sterimol/L: 13.9862

Surface and Volume Properties
Accessible surface: 552.546	Positive charged surface: 309.902	Negative charged surface: 242.644	Volume: 272.375
Hydrophobic surface: 465.487	Hydrophilic surface: 87.059

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.