MMsINC Database Search


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

MMsINC code: MMs01852565

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₃S

SMILES:

ClC=1C=Cc2nc(cn2C=1)-c1cc(S(=O)(=O)N2CCOCC2)ccc1

InChI:

InChI=1/C17H16ClN3O3S/c18-14-4-5-17-19-16(12-20(17)11-14)13-2-1-3-15(10-13)25(22,23)21-6-8-24-9-7-21/h1-5,10-12H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.388 kcal/mol

Physical Properties
Molecular Weight: 377.852 g/mol	logS: -4.04677	SlogP: 2.7439	Reactive groups: 0

Topological Properties
Globularity: 0.0425446	Sterimol/B1: 2.51769	Sterimol/B2: 3.05625	Sterimol/B3: 4.06726
Sterimol/B4: 8.21236	Sterimol/L: 18.1771

Surface and Volume Properties
Accessible surface: 583.724	Positive charged surface: 315.889	Negative charged surface: 267.835	Volume: 321.375
Hydrophobic surface: 490.023	Hydrophilic surface: 93.701

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.