MMsINC Database Search


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

MMsINC code: MMs01421633

Type: Neutral
Formula: C₁₃H₁₃NO₃S₂

SMILES:

s1cc(cc1)CC(=O)Nc1ccc(S(=O)(=O)C)cc1

InChI:

InChI=1/C13H13NO3S2/c1-19(16,17)12-4-2-11(3-5-12)14-13(15)8-10-6-7-18-9-10/h2-7,9H,8H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2584 kcal/mol

Physical Properties
Molecular Weight: 295.383 g/mol	logS: -3.21078	SlogP: 2.33277	Reactive groups: 0

Topological Properties
Globularity: 0.0623363	Sterimol/B1: 2.85602	Sterimol/B2: 3.6177	Sterimol/B3: 4.2776
Sterimol/B4: 4.88686	Sterimol/L: 16.0537

Surface and Volume Properties
Accessible surface: 504.464	Positive charged surface: 245.663	Negative charged surface: 258.801	Volume: 258.75
Hydrophobic surface: 400.401	Hydrophilic surface: 104.063

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.