MMsINC Database Search


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

MMsINC code: MMs01222847

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S₂

SMILES:

s1cccc1S(=O)(=O)\N=C\c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C15H18N2O2S2/c1-3-17(4-2)14-9-7-13(8-10-14)12-16-21(18,19)15-6-5-11-20-15/h5-12H,3-4H2,1-2H3/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1429 kcal/mol

Physical Properties
Molecular Weight: 322.453 g/mol	logS: -4.07955	SlogP: 3.4021	Reactive groups: 0

Topological Properties
Globularity: 0.0461935	Sterimol/B1: 2.45965	Sterimol/B2: 2.53217	Sterimol/B3: 4.88828
Sterimol/B4: 7.15282	Sterimol/L: 16.5036

Surface and Volume Properties
Accessible surface: 566.24	Positive charged surface: 304.178	Negative charged surface: 262.062	Volume: 298.625
Hydrophobic surface: 430.317	Hydrophilic surface: 135.923

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.