MMsINC Database Search


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

MMsINC code: MMs01330184

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₄S₂

SMILES:

Clc1sc(cc1)C(NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1)=C

InChI:

InChI=1/C17H18ClN3O4S2/c1-12(15-5-6-16(18)26-15)19-20-17(22)13-3-2-4-14(11-13)27(23,24)21-7-9-25-10-8-21/h2-6,11,19H,1,7-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9185 kcal/mol

Physical Properties
Molecular Weight: 427.933 g/mol	logS: -4.61524	SlogP: 2.3277	Reactive groups: 1

Topological Properties
Globularity: 0.0285885	Sterimol/B1: 2.60315	Sterimol/B2: 3.82653	Sterimol/B3: 4.73221
Sterimol/B4: 7.20254	Sterimol/L: 19.821

Surface and Volume Properties
Accessible surface: 657.005	Positive charged surface: 314.067	Negative charged surface: 342.939	Volume: 357.875
Hydrophobic surface: 500.539	Hydrophilic surface: 156.466

Pharmacophoric Properties
Hydrogen bond donors: 2	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.