MMsINC Database Search


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

MMsINC code: MMs01620956

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃S₂

SMILES:

Clc1sc(S(=O)(=O)N2CCN(CC2)C(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C16H17ClN2O3S2/c17-14-6-7-16(23-14)24(21,22)19-10-8-18(9-11-19)15(20)12-13-4-2-1-3-5-13/h1-7H,8-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8213 kcal/mol

Physical Properties
Molecular Weight: 384.908 g/mol	logS: -4.35379	SlogP: 2.47707	Reactive groups: 0

Topological Properties
Globularity: 0.0775292	Sterimol/B1: 3.39846	Sterimol/B2: 3.84366	Sterimol/B3: 3.84609
Sterimol/B4: 5.28843	Sterimol/L: 18.3503

Surface and Volume Properties
Accessible surface: 602.531	Positive charged surface: 301.357	Negative charged surface: 301.173	Volume: 327.5
Hydrophobic surface: 521.029	Hydrophilic surface: 81.502

Pharmacophoric Properties
Hydrogen bond donors: 0	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.