MMsINC Database Search


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

MMsINC code: MMs00613669

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂S

SMILES:

Clc1ccccc1\C=C\C(=O)Nc1sc(C)c(CC)c1C(=O)N

InChI:

InChI=1/C17H17ClN2O2S/c1-3-12-10(2)23-17(15(12)16(19)22)20-14(21)9-8-11-6-4-5-7-13(11)18/h4-9H,3H2,1-2H3,(H2,19,22)(H,20,21)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3043 kcal/mol

Physical Properties
Molecular Weight: 348.854 g/mol	logS: -5.80119	SlogP: 4.02309	Reactive groups: 0

Topological Properties
Globularity: 0.0241578	Sterimol/B1: 2.05596	Sterimol/B2: 4.49656	Sterimol/B3: 4.58314
Sterimol/B4: 5.62702	Sterimol/L: 17.9187

Surface and Volume Properties
Accessible surface: 596.538	Positive charged surface: 302.418	Negative charged surface: 294.12	Volume: 317.375
Hydrophobic surface: 444.891	Hydrophilic surface: 151.647

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.