MMsINC Database Search


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

MMsINC code: MMs02962276

Type: Ionized
Formula: C₁₉H₂₆ClN₄S+

SMILES:

Clc1cc(NC(=S)N(C(C)c2cccnc2)CC[NH+](C)C)c(cc1)C

InChI:

InChI=1/C19H25ClN4S/c1-14-7-8-17(20)12-18(14)22-19(25)24(11-10-23(3)4)15(2)16-6-5-9-21-13-16/h5-9,12-13,15H,10-11H2,1-4H3,(H,22,25)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9264 kcal/mol

Physical Properties
Molecular Weight: 377.964 g/mol	logS: -4.38101	SlogP: 3.04342	Reactive groups: 0

Topological Properties
Globularity: 0.277781	Sterimol/B1: 2.62299	Sterimol/B2: 5.48971	Sterimol/B3: 6.48611
Sterimol/B4: 6.78414	Sterimol/L: 14.2839

Surface and Volume Properties
Accessible surface: 621.088	Positive charged surface: 390.463	Negative charged surface: 230.625	Volume: 377.75
Hydrophobic surface: 481.469	Hydrophilic surface: 139.619

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs02962275
PUBCHEM-ZINC02934089