MMsINC Database Search


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

MMsINC code: MMs00852137

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N(CC(=O)Nc1cc(ccc1)CC)C

InChI:

InChI=1/C15H18N2O3S2/c1-3-12-6-4-7-13(10-12)16-14(18)11-17(2)22(19,20)15-8-5-9-21-15/h4-10H,3,11H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3047 kcal/mol

Physical Properties
Molecular Weight: 338.452 g/mol	logS: -4.24902	SlogP: 2.56967	Reactive groups: 0

Topological Properties
Globularity: 0.134087	Sterimol/B1: 3.13554	Sterimol/B2: 4.85679	Sterimol/B3: 5.48126
Sterimol/B4: 5.94866	Sterimol/L: 14.6121

Surface and Volume Properties
Accessible surface: 558.695	Positive charged surface: 329.779	Negative charged surface: 228.916	Volume: 305.375
Hydrophobic surface: 445.907	Hydrophilic surface: 112.788

Pharmacophoric Properties
Hydrogen bond donors: 1	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.