MMsINC Database Search


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

MMsINC code: MMs00440946

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃S

SMILES:

Clc1cc2-c3c(S(=O)(=O)N(c2cc1)CC(=O)NC(C)C)cccc3

InChI:

InChI=1/C17H17ClN2O3S/c1-11(2)19-17(21)10-20-15-8-7-12(18)9-14(15)13-5-3-4-6-16(13)24(20,22)23/h3-9,11H,10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7254 kcal/mol

Physical Properties
Molecular Weight: 364.853 g/mol	logS: -5.46446	SlogP: 3.0403	Reactive groups: 0

Topological Properties
Globularity: 0.0452074	Sterimol/B1: 2.67051	Sterimol/B2: 3.60492	Sterimol/B3: 4.30138
Sterimol/B4: 8.40652	Sterimol/L: 16.0398

Surface and Volume Properties
Accessible surface: 571.453	Positive charged surface: 278.293	Negative charged surface: 284.003	Volume: 316.25
Hydrophobic surface: 440.557	Hydrophilic surface: 130.896

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.