MMsINC Database Search


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

MMsINC code: MMs01305943

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S₂

SMILES:

S1N(C(=O)c2c1cccc2)c1ccc(S(=O)(=O)N2CCCCC2)cc1

InChI:

InChI=1/C18H18N2O3S2/c21-18-16-6-2-3-7-17(16)24-20(18)14-8-10-15(11-9-14)25(22,23)19-12-4-1-5-13-19/h2-3,6-11H,1,4-5,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9753 kcal/mol

Physical Properties
Molecular Weight: 374.485 g/mol	logS: -5.19875	SlogP: 3.5287	Reactive groups: 0

Topological Properties
Globularity: 0.0478259	Sterimol/B1: 3.11369	Sterimol/B2: 3.23178	Sterimol/B3: 4.68943
Sterimol/B4: 4.90759	Sterimol/L: 18.5866

Surface and Volume Properties
Accessible surface: 594.578	Positive charged surface: 327.942	Negative charged surface: 266.636	Volume: 329
Hydrophobic surface: 508.005	Hydrophilic surface: 86.573

Pharmacophoric Properties
Hydrogen bond donors: 0	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.