MMsINC Database Search


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

MMsINC code: MMs00443996

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₃S₂

SMILES:

Clc1cc(NS(=O)(=O)c2cc(sc2C)C(=O)NCC)ccc1

InChI:

InChI=1/C14H15ClN2O3S2/c1-3-16-14(18)12-8-13(9(2)21-12)22(19,20)17-11-6-4-5-10(15)7-11/h4-8,17H,3H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5751 kcal/mol

Physical Properties
Molecular Weight: 358.87 g/mol	logS: -4.37441	SlogP: 3.26042	Reactive groups: 0

Topological Properties
Globularity: 0.144208	Sterimol/B1: 3.54808	Sterimol/B2: 5.22267	Sterimol/B3: 5.54137
Sterimol/B4: 5.85614	Sterimol/L: 13.9466

Surface and Volume Properties
Accessible surface: 558.712	Positive charged surface: 261.162	Negative charged surface: 297.55	Volume: 300
Hydrophobic surface: 416.941	Hydrophilic surface: 141.771

Pharmacophoric Properties
Hydrogen bond donors: 2	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.