MMsINC Database Search


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

MMsINC code: MMs00244138

Type: Neutral
Formula: C₁₇H₂₀ClN₃OS

SMILES:

Clc1ccc(cc1)-c1[nH]c(SCC(=O)N2CCCCC2C)nc1

InChI:

InChI=1/C17H20ClN3OS/c1-12-4-2-3-9-21(12)16(22)11-23-17-19-10-15(20-17)13-5-7-14(18)8-6-13/h5-8,10,12H,2-4,9,11H2,1H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0668 kcal/mol

Physical Properties
Molecular Weight: 349.886 g/mol	logS: -5.88965	SlogP: 4.2232	Reactive groups: 0

Topological Properties
Globularity: 0.016363	Sterimol/B1: 2.03789	Sterimol/B2: 3.13468	Sterimol/B3: 3.17737
Sterimol/B4: 6.80106	Sterimol/L: 19.9609

Surface and Volume Properties
Accessible surface: 604.692	Positive charged surface: 362.871	Negative charged surface: 241.821	Volume: 323
Hydrophobic surface: 487.434	Hydrophilic surface: 117.258

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.