MMsINC Database Search


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

MMsINC code: MMs00908286

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₂S₂

SMILES:

Clc1ccc(Sc2ccc(cc2NC(=O)C)C(=O)NCc2sccc2)cc1

InChI:

InChI=1/C20H17ClN2O2S2/c1-13(24)23-18-11-14(20(25)22-12-17-3-2-10-26-17)4-9-19(18)27-16-7-5-15(21)6-8-16/h2-11H,12H2,1H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3236 kcal/mol

Physical Properties
Molecular Weight: 416.953 g/mol	logS: -6.89458	SlogP: 5.7075	Reactive groups: 0

Topological Properties
Globularity: 0.0616784	Sterimol/B1: 2.42928	Sterimol/B2: 3.36587	Sterimol/B3: 4.05617
Sterimol/B4: 13.2585	Sterimol/L: 15.4006

Surface and Volume Properties
Accessible surface: 687.266	Positive charged surface: 319.303	Negative charged surface: 367.962	Volume: 371.125
Hydrophobic surface: 569.705	Hydrophilic surface: 117.561

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.