MMsINC Database Search


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

MMsINC code: MMs00203899

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₂S

SMILES:

Clc1cc(-n2c(nnc2SCC(OC)=O)C2CCCCC2)ccc1

InChI:

InChI=1/C17H20ClN3O2S/c1-23-15(22)11-24-17-20-19-16(12-6-3-2-4-7-12)21(17)14-9-5-8-13(18)10-14/h5,8-10,12H,2-4,6-7,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0045 kcal/mol

Physical Properties
Molecular Weight: 365.885 g/mol	logS: -6.3063	SlogP: 4.2335	Reactive groups: 1

Topological Properties
Globularity: 0.0802818	Sterimol/B1: 3.14611	Sterimol/B2: 3.82516	Sterimol/B3: 4.28586
Sterimol/B4: 8.00728	Sterimol/L: 17.5201

Surface and Volume Properties
Accessible surface: 622.502	Positive charged surface: 382.338	Negative charged surface: 240.164	Volume: 334.375
Hydrophobic surface: 513.957	Hydrophilic surface: 108.545

Pharmacophoric Properties
Hydrogen bond donors: 0	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.