MMsINC Database Search


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

MMsINC code: MMs00637080

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₃S

SMILES:

Clc1ccccc1C(=O)NC(=S)Nc1cc(ccc1)C(OCC)=O

InChI:

InChI=1/C17H15ClN2O3S/c1-2-23-16(22)11-6-5-7-12(10-11)19-17(24)20-15(21)13-8-3-4-9-14(13)18/h3-10H,2H2,1H3,(H2,19,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.226 kcal/mol

Physical Properties
Molecular Weight: 362.837 g/mol	logS: -6.26159	SlogP: 3.6435	Reactive groups: 0

Topological Properties
Globularity: 0.0186245	Sterimol/B1: 2.75573	Sterimol/B2: 3.42015	Sterimol/B3: 3.70046
Sterimol/B4: 6.90055	Sterimol/L: 19.3582

Surface and Volume Properties
Accessible surface: 610.851	Positive charged surface: 324.869	Negative charged surface: 285.982	Volume: 317.875
Hydrophobic surface: 453.128	Hydrophilic surface: 157.723

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.