MMsINC Database Search


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

MMsINC code: MMs00960080

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)NC(C(=O)NCc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C20H20N2O3S2/c1-15-9-11-16(12-10-15)14-21-20(23)19(17-6-3-2-4-7-17)22-27(24,25)18-8-5-13-26-18/h2-13,19,22H,14H2,1H3,(H,21,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0789 kcal/mol

Physical Properties
Molecular Weight: 400.523 g/mol	logS: -5.37016	SlogP: 3.75442	Reactive groups: 0

Topological Properties
Globularity: 0.0997285	Sterimol/B1: 3.64137	Sterimol/B2: 4.04651	Sterimol/B3: 5.27921
Sterimol/B4: 6.15781	Sterimol/L: 17.4646

Surface and Volume Properties
Accessible surface: 641.586	Positive charged surface: 340.784	Negative charged surface: 300.802	Volume: 365.25
Hydrophobic surface: 524.812	Hydrophilic surface: 116.774

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.