MMsINC Database Search


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

MMsINC code: MMs01118328

Type: Ionized
Formula: C₁₅H₁₇ClN₃OS+

SMILES:

Clc1ccc(NC(=O)C2=C3C(SC2=N)C[NH+](CC3)C)cc1

InChI:

InChI=1/C15H16ClN3OS/c1-19-7-6-11-12(8-19)21-14(17)13(11)15(20)18-10-4-2-9(16)3-5-10/h2-5,12,17H,6-8H2,1H3,(H,18,20)/p+1/b17-14+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5349 kcal/mol

Physical Properties
Molecular Weight: 322.84 g/mol	logS: -4.47931	SlogP: 1.58617	Reactive groups: 0

Topological Properties
Globularity: 0.0549223	Sterimol/B1: 2.33125	Sterimol/B2: 3.37328	Sterimol/B3: 4.19294
Sterimol/B4: 5.71096	Sterimol/L: 17.1135

Surface and Volume Properties
Accessible surface: 537.689	Positive charged surface: 305.95	Negative charged surface: 231.738	Volume: 293.125
Hydrophobic surface: 361.102	Hydrophilic surface: 176.587

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01118323
CHEMSTAR-ZINC04554729