MMsINC Database Search


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

MMsINC code: MMs01659632

Type: Neutral
Formula: C₁₇H₂₃Cl₂N₃S

SMILES:

Clc1cc(Cl)ccc1C1=NN=C(SC1)NCC(CCCCC)C

InChI:

InChI=1/C17H23Cl2N3S/c1-3-4-5-6-12(2)10-20-17-22-21-16(11-23-17)14-8-7-13(18)9-15(14)19/h7-9,12H,3-6,10-11H2,1-2H3,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2334 kcal/mol

Physical Properties
Molecular Weight: 372.364 g/mol	logS: -7.62071	SlogP: 5.6063	Reactive groups: 0

Topological Properties
Globularity: 0.0241413	Sterimol/B1: 2.82573	Sterimol/B2: 3.19294	Sterimol/B3: 4.25511
Sterimol/B4: 6.09883	Sterimol/L: 22.2483

Surface and Volume Properties
Accessible surface: 652.237	Positive charged surface: 367.398	Negative charged surface: 284.84	Volume: 346.875
Hydrophobic surface: 522.221	Hydrophilic surface: 130.016

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.