MMsINC Database Search


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

MMsINC code: MMs01497956

Type: Neutral
Formula: C₁₇H₂₁ClN₃O₃S₂+

SMILES:

Clc1ccccc1CNC(=O)C[NH+]1CCN(S(=O)(=O)c2sccc2)CC1

InChI:

InChI=1/C17H20ClN3O3S2/c18-15-5-2-1-4-14(15)12-19-16(22)13-20-7-9-21(10-8-20)26(23,24)17-6-3-11-25-17/h1-6,11H,7-10,12-13H2,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1119 kcal/mol

Physical Properties
Molecular Weight: 414.958 g/mol	logS: -3.96055	SlogP: 0.8735	Reactive groups: 0

Topological Properties
Globularity: 0.0423552	Sterimol/B1: 2.70139	Sterimol/B2: 3.56255	Sterimol/B3: 3.76425
Sterimol/B4: 6.90008	Sterimol/L: 19.3798

Surface and Volume Properties
Accessible surface: 663.092	Positive charged surface: 358.475	Negative charged surface: 304.617	Volume: 364.25
Hydrophobic surface: 544.538	Hydrophilic surface: 118.554

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:

Ions/Tautomers related molecules

MMs01497957
ENAMINE-ZINC03539126