MMsINC Database Search


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

MMsINC code: MMs01081040

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)NCCN2Cc3c(cccc3)C2=O)cc1

InChI:

InChI=1/C16H15ClN2O3S/c17-13-5-7-14(8-6-13)23(21,22)18-9-10-19-11-12-3-1-2-4-15(12)16(19)20/h1-8,18H,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.452 kcal/mol

Physical Properties
Molecular Weight: 350.826 g/mol	logS: -3.91403	SlogP: 2.5407	Reactive groups: 0

Topological Properties
Globularity: 0.0891649	Sterimol/B1: 3.03043	Sterimol/B2: 4.71697	Sterimol/B3: 5.04581
Sterimol/B4: 5.52893	Sterimol/L: 15.4864

Surface and Volume Properties
Accessible surface: 578.533	Positive charged surface: 278.184	Negative charged surface: 300.349	Volume: 304
Hydrophobic surface: 452.735	Hydrophilic surface: 125.798

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.