MMsINC Database Search


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

MMsINC code: MMs01593268

Type: Ionized
Formula: C₁₀H₁₇ClN₃O₂S+

SMILES:

Clc1ncc(S(=O)(=O)NCCC[NH+](C)C)cc1

InChI:

InChI=1/C10H16ClN3O2S/c1-14(2)7-3-6-13-17(15,16)9-4-5-10(11)12-8-9/h4-5,8,13H,3,6-7H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.668511 kcal/mol

Physical Properties
Molecular Weight: 278.784 g/mol	logS: -1.08554	SlogP: -0.4521	Reactive groups: 0

Topological Properties
Globularity: 0.098955	Sterimol/B1: 2.21435	Sterimol/B2: 4.3906	Sterimol/B3: 5.56031
Sterimol/B4: 5.56899	Sterimol/L: 14.6572

Surface and Volume Properties
Accessible surface: 506.498	Positive charged surface: 317.925	Negative charged surface: 188.573	Volume: 248.875
Hydrophobic surface: 335.829	Hydrophilic surface: 170.669

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01593267
ENAMINE-ZINC05156566