MMsINC Database Search


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

MMsINC code: MMs03426014

Type: Ionized
Formula: C₁₉H₂₆ClN₄S+

SMILES:

Clc1ccc(cc1)CN(Cc1cccnc1)C(=S)NCCC[NH+](C)C

InChI:

InChI=1/C19H25ClN4S/c1-23(2)12-4-11-22-19(25)24(15-17-5-3-10-21-13-17)14-16-6-8-18(20)9-7-16/h3,5-10,13H,4,11-12,14-15H2,1-2H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.554 kcal/mol

Physical Properties
Molecular Weight: 377.964 g/mol	logS: -4.03914	SlogP: 2.6791	Reactive groups: 0

Topological Properties
Globularity: 0.0691516	Sterimol/B1: 3.23008	Sterimol/B2: 3.42515	Sterimol/B3: 5.07732
Sterimol/B4: 8.55369	Sterimol/L: 18.52

Surface and Volume Properties
Accessible surface: 679.809	Positive charged surface: 446.012	Negative charged surface: 233.797	Volume: 378.5
Hydrophobic surface: 542.872	Hydrophilic surface: 136.937

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03426013
PUBCHEM-ZINC05878969