MMsINC Database Search


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

MMsINC code: MMs02999904

Type: Neutral
Formula: C₁₄H₁₅ClN₄O₃S

SMILES:

ClCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1

InChI:

InChI=1/C14H15ClN4O3S/c15-8-1-3-13(20)18-11-4-6-12(7-5-11)23(21,22)19-14-16-9-2-10-17-14/h2,4-7,9-10H,1,3,8H2,(H,18,20)(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.59243 kcal/mol

Physical Properties
Molecular Weight: 354.818 g/mol	logS: -3.60238	SlogP: 2.2349	Reactive groups: 1

Topological Properties
Globularity: 0.0451473	Sterimol/B1: 2.51025	Sterimol/B2: 2.93998	Sterimol/B3: 4.19427
Sterimol/B4: 7.58074	Sterimol/L: 18.6132

Surface and Volume Properties
Accessible surface: 575.088	Positive charged surface: 333.898	Negative charged surface: 241.19	Volume: 298.875
Hydrophobic surface: 346.089	Hydrophilic surface: 228.999

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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: no related molecules available.