MMsINC Database Search


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

MMsINC code: MMs03195215

Type: Ionized
Formula: C₁₅H₂₃ClN₃S+

SMILES:

Clc1ccc(cc1)CNC(=S)N1CC[NH+](CC1)CCC

InChI:

InChI=1/C15H22ClN3S/c1-2-7-18-8-10-19(11-9-18)15(20)17-12-13-3-5-14(16)6-4-13/h3-6H,2,7-12H2,1H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2339 kcal/mol

Physical Properties
Molecular Weight: 312.889 g/mol	logS: -4.00543	SlogP: 1.5914	Reactive groups: 0

Topological Properties
Globularity: 0.0578668	Sterimol/B1: 3.48922	Sterimol/B2: 3.50878	Sterimol/B3: 3.56473
Sterimol/B4: 7.66414	Sterimol/L: 16.9272

Surface and Volume Properties
Accessible surface: 589.831	Positive charged surface: 370.979	Negative charged surface: 218.852	Volume: 311
Hydrophobic surface: 467.236	Hydrophilic surface: 122.595

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:

MMs03195214
PUBCHEM-ZINC05061131