MMsINC Database Search


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

MMsINC code: MMs00880330

Type: Neutral
Formula: C₁₇H₁₈ClNO₃S₂

SMILES:

Clc1ccccc1C1SCCN1S(=O)(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C17H18ClNO3S2/c1-2-22-13-7-9-14(10-8-13)24(20,21)19-11-12-23-17(19)15-5-3-4-6-16(15)18/h3-10,17H,2,11-12H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3107 kcal/mol

Physical Properties
Molecular Weight: 383.92 g/mol	logS: -5.19967	SlogP: 4.2705	Reactive groups: 0

Topological Properties
Globularity: 0.0859324	Sterimol/B1: 3.48372	Sterimol/B2: 4.40573	Sterimol/B3: 4.6046
Sterimol/B4: 5.9444	Sterimol/L: 17.63

Surface and Volume Properties
Accessible surface: 590.944	Positive charged surface: 319.516	Negative charged surface: 271.428	Volume: 332.875
Hydrophobic surface: 483.698	Hydrophilic surface: 107.246

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.