MMsINC Database Search


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

MMsINC code: MMs02051766

Type: Neutral
Formula: C₁₃H₁₅NO₂S₂

SMILES:

s1cccc1S(=O)(=O)N1C2C(CCC1)C=CC=C2

InChI:

InChI=1/C13H15NO2S2/c15-18(16,13-8-4-10-17-13)14-9-3-6-11-5-1-2-7-12(11)14/h1-2,4-5,7-8,10-12H,3,6,9H2/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.517 kcal/mol

Physical Properties
Molecular Weight: 281.4 g/mol	logS: -2.73279	SlogP: 2.6434	Reactive groups: 0

Topological Properties
Globularity: 0.15668	Sterimol/B1: 3.23464	Sterimol/B2: 3.63117	Sterimol/B3: 4.35269
Sterimol/B4: 5.47576	Sterimol/L: 12.5542

Surface and Volume Properties
Accessible surface: 459.308	Positive charged surface: 249.741	Negative charged surface: 209.567	Volume: 250.5
Hydrophobic surface: 387.414	Hydrophilic surface: 71.894

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.