MMsINC Database Search


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

MMsINC code: MMs00330147

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂S

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)Nc2ccccc2SC)cc1

InChI:

InChI=1/C18H17ClN2O2S/c1-24-16-5-3-2-4-15(16)20-18(23)12-10-17(22)21(11-12)14-8-6-13(19)7-9-14/h2-9,12H,10-11H2,1H3,(H,20,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7077 kcal/mol

Physical Properties
Molecular Weight: 360.865 g/mol	logS: -5.02034	SlogP: 4.0535	Reactive groups: 0

Topological Properties
Globularity: 0.0459488	Sterimol/B1: 2.47835	Sterimol/B2: 2.5231	Sterimol/B3: 4.40612
Sterimol/B4: 6.89417	Sterimol/L: 18.8922

Surface and Volume Properties
Accessible surface: 602.478	Positive charged surface: 301.383	Negative charged surface: 301.095	Volume: 326
Hydrophobic surface: 503.71	Hydrophilic surface: 98.768

Pharmacophoric Properties
Hydrogen bond donors: 1	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.