MMsINC Database Search


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

MMsINC code: MMs01662752

Type: Neutral
Formula: C₁₆H₁₆ClN₃O₅S

SMILES:

Clc1ncccc1NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1

InChI:

InChI=1/C16H16ClN3O5S/c1-20(2)26(23,24)12-6-3-5-11(9-12)16(22)25-10-14(21)19-13-7-4-8-18-15(13)17/h3-9H,10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8855 kcal/mol

Physical Properties
Molecular Weight: 397.839 g/mol	logS: -3.46401	SlogP: 1.7808	Reactive groups: 0

Topological Properties
Globularity: 0.0303002	Sterimol/B1: 3.05169	Sterimol/B2: 3.08583	Sterimol/B3: 4.45771
Sterimol/B4: 6.87712	Sterimol/L: 19.8289

Surface and Volume Properties
Accessible surface: 636.741	Positive charged surface: 371.252	Negative charged surface: 265.49	Volume: 333.5
Hydrophobic surface: 478.892	Hydrophilic surface: 157.849

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.