MMsINC Database Search


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

MMsINC code: MMs02422827

Type: Neutral
Formula: C₁₆H₁₇NO₂S₂

SMILES:

S(=NS(=O)(=O)c1ccc(cc1)C)(\C=C\C)c1ccccc1

InChI:

InChI=1/C16H17NO2S2/c1-3-13-20(15-7-5-4-6-8-15)17-21(18,19)16-11-9-14(2)10-12-16/h3-13H,1-2H3/b13-3+/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6628 kcal/mol

Physical Properties
Molecular Weight: 319.449 g/mol	logS: -5.08102	SlogP: 4.18342	Reactive groups: 0

Topological Properties
Globularity: 0.0906706	Sterimol/B1: 2.39931	Sterimol/B2: 2.50557	Sterimol/B3: 5.61378
Sterimol/B4: 8.8604	Sterimol/L: 15.1054

Surface and Volume Properties
Accessible surface: 567.952	Positive charged surface: 311.85	Negative charged surface: 256.102	Volume: 296.5
Hydrophobic surface: 504.538	Hydrophilic surface: 63.414

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 1
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.