MMsINC Database Search


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

MMsINC code: MMs03321388

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

S(=O)(=O)(NCCc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C15H17NO2S/c17-19(18,13-15-9-5-2-6-10-15)16-12-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.045 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -2.99627	SlogP: 2.61507	Reactive groups: 0

Topological Properties
Globularity: 0.0697067	Sterimol/B1: 2.97728	Sterimol/B2: 3.5342	Sterimol/B3: 4.22779
Sterimol/B4: 5.60507	Sterimol/L: 16.3238

Surface and Volume Properties
Accessible surface: 524.128	Positive charged surface: 291.333	Negative charged surface: 232.795	Volume: 266.375
Hydrophobic surface: 446.657	Hydrophilic surface: 77.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.