MMsINC Database Search


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

MMsINC code: MMs01706558

Type: Ionized
Formula: C₁₅H₁₇N₂O₃S₂-

SMILES:

s1cccc1CCC(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C15H18N2O3S2/c16-22(19,20)14-6-3-12(4-7-14)9-10-17-15(18)8-5-13-2-1-11-21-13/h1-4,6-7,11H,5,8-10H2,(H3,16,17,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7211 kcal/mol

Physical Properties
Molecular Weight: 337.444 g/mol	logS: -3.36144	SlogP: 2.01114	Reactive groups: 0

Topological Properties
Globularity: 0.0303302	Sterimol/B1: 2.86725	Sterimol/B2: 3.72048	Sterimol/B3: 3.78399
Sterimol/B4: 4.16486	Sterimol/L: 20.1781

Surface and Volume Properties
Accessible surface: 594.581	Positive charged surface: 299.066	Negative charged surface: 295.514	Volume: 302.625
Hydrophobic surface: 439.616	Hydrophilic surface: 154.965

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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:

Parent related molecule:

MMs01706557
ENAMINE-ZINC06851815