MMsINC Database Search


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

MMsINC code: MMs01603666

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)N(C)C)cc1)c1ccc(cc1)CC

InChI:

InChI=1/C16H20N2O4S2/c1-4-13-5-9-15(10-6-13)23(19,20)17-14-7-11-16(12-8-14)24(21,22)18(2)3/h5-12,17H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7673 kcal/mol

Physical Properties
Molecular Weight: 368.478 g/mol	logS: -3.94942	SlogP: 2.30007	Reactive groups: 0

Topological Properties
Globularity: 0.0840108	Sterimol/B1: 2.57789	Sterimol/B2: 3.43717	Sterimol/B3: 4.15571
Sterimol/B4: 7.672	Sterimol/L: 16.5177

Surface and Volume Properties
Accessible surface: 588.944	Positive charged surface: 366.521	Negative charged surface: 222.423	Volume: 325.25
Hydrophobic surface: 427.738	Hydrophilic surface: 161.206

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.