MMsINC Database Search


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

MMsINC code: MMs03017721

Type: Ionized
Formula: C₁₈H₂₉ClN₃S+

SMILES:

Clc1cccc(NC(=S)N2CCC([NH+](CCCC)C)CC2)c1C

InChI:

InChI=1/C18H28ClN3S/c1-4-5-11-21(3)15-9-12-22(13-10-15)18(23)20-17-8-6-7-16(19)14(17)2/h6-8,15H,4-5,9-13H2,1-3H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0692 kcal/mol

Physical Properties
Molecular Weight: 354.97 g/mol	logS: -5.14062	SlogP: 3.12442	Reactive groups: 0

Topological Properties
Globularity: 0.10409	Sterimol/B1: 2.54163	Sterimol/B2: 4.5319	Sterimol/B3: 5.02847
Sterimol/B4: 7.74977	Sterimol/L: 16.9927

Surface and Volume Properties
Accessible surface: 630.568	Positive charged surface: 411.183	Negative charged surface: 219.385	Volume: 361.875
Hydrophobic surface: 510.746	Hydrophilic surface: 119.822

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs03017720
PUBCHEM-ZINC03588669