MMsINC Database Search


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

MMsINC code: MMs02985722

Type: Neutral
Formula: C₁₈H₂₄ClN₃OS

SMILES:

Clc1cc(NC(=S)N(C(C)c2occc2)CCN(C)C)ccc1C

InChI:

InChI=1/C18H24ClN3OS/c1-13-7-8-15(12-16(13)19)20-18(24)22(10-9-21(3)4)14(2)17-6-5-11-23-17/h5-8,11-12,14H,9-10H2,1-4H3,(H,20,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.056 kcal/mol

Physical Properties
Molecular Weight: 365.929 g/mol	logS: -5.41511	SlogP: 4.65852	Reactive groups: 0

Topological Properties
Globularity: 0.139833	Sterimol/B1: 3.76422	Sterimol/B2: 4.87181	Sterimol/B3: 5.69608
Sterimol/B4: 8.14565	Sterimol/L: 14.6128

Surface and Volume Properties
Accessible surface: 632.104	Positive charged surface: 392.834	Negative charged surface: 239.27	Volume: 352.625
Hydrophobic surface: 580.218	Hydrophilic surface: 51.886

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

MMs02985723
PUBCHEM-ZINC03047156