MMsINC Database Search


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

MMsINC code: MMs01709659

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S₂

SMILES:

s1cccc1C(NS(=O)(=O)c1ccc(NC(=O)C)cc1)C

InChI:

InChI=1/C14H16N2O3S2/c1-10(14-4-3-9-20-14)16-21(18,19)13-7-5-12(6-8-13)15-11(2)17/h3-10,16H,1-2H3,(H,15,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5612 kcal/mol

Physical Properties
Molecular Weight: 324.425 g/mol	logS: -3.33409	SlogP: 2.8415	Reactive groups: 0

Topological Properties
Globularity: 0.0656974	Sterimol/B1: 2.52695	Sterimol/B2: 2.92742	Sterimol/B3: 4.92049
Sterimol/B4: 6.09899	Sterimol/L: 17.5163

Surface and Volume Properties
Accessible surface: 541.139	Positive charged surface: 267.507	Negative charged surface: 273.631	Volume: 283
Hydrophobic surface: 397.108	Hydrophilic surface: 144.031

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.