MMsINC Database Search


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

MMsINC code: MMs00205619

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₄S

SMILES:

Clc1cc(N(S(=O)(=O)C)CC(=O)NCc2occc2)c(cc1)C

InChI:

InChI=1/C15H17ClN2O4S/c1-11-5-6-12(16)8-14(11)18(23(2,20)21)10-15(19)17-9-13-4-3-7-22-13/h3-8H,9-10H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6232 kcal/mol

Physical Properties
Molecular Weight: 356.83 g/mol	logS: -3.88524	SlogP: 2.59022	Reactive groups: 0

Topological Properties
Globularity: 0.110708	Sterimol/B1: 2.40356	Sterimol/B2: 4.85712	Sterimol/B3: 5.68143
Sterimol/B4: 6.71538	Sterimol/L: 14.7514

Surface and Volume Properties
Accessible surface: 579.485	Positive charged surface: 277.655	Negative charged surface: 301.83	Volume: 309.625
Hydrophobic surface: 468.374	Hydrophilic surface: 111.111

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.