MMsINC Database Search


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

MMsINC code: MMs01048044

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)NC(Cc2ccccc2)CC)cc1C(=O)N

InChI:

InChI=1/C15H18N2O3S2/c1-2-12(8-11-6-4-3-5-7-11)17-22(19,20)13-9-14(15(16)18)21-10-13/h3-7,9-10,12,17H,2,8H2,1H3,(H2,16,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8603 kcal/mol

Physical Properties
Molecular Weight: 338.452 g/mol	logS: -3.64	SlogP: 2.14657	Reactive groups: 0

Topological Properties
Globularity: 0.131634	Sterimol/B1: 2.50241	Sterimol/B2: 3.71836	Sterimol/B3: 4.30012
Sterimol/B4: 6.33182	Sterimol/L: 15.2305

Surface and Volume Properties
Accessible surface: 528.509	Positive charged surface: 288.627	Negative charged surface: 239.882	Volume: 301
Hydrophobic surface: 351.767	Hydrophilic surface: 176.742

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.