MMsINC Database Search


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

MMsINC code: MMs01641166

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂S

SMILES:

Clc1ccc(SC(C(=O)NNC(=O)c2ccccc2)C)cc1

InChI:

InChI=1/C16H15ClN2O2S/c1-11(22-14-9-7-13(17)8-10-14)15(20)18-19-16(21)12-5-3-2-4-6-12/h2-11H,1H3,(H,18,20)(H,19,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0735 kcal/mol

Physical Properties
Molecular Weight: 334.827 g/mol	logS: -5.69274	SlogP: 3.2818	Reactive groups: 0

Topological Properties
Globularity: 0.0870286	Sterimol/B1: 1.98525	Sterimol/B2: 3.57206	Sterimol/B3: 3.8016
Sterimol/B4: 10.0515	Sterimol/L: 15.3361

Surface and Volume Properties
Accessible surface: 583.457	Positive charged surface: 263.511	Negative charged surface: 319.946	Volume: 301.75
Hydrophobic surface: 451.784	Hydrophilic surface: 131.673

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.