MMsINC Database Search


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

MMsINC code: MMs00210300

Type: Neutral
Formula: C₁₉H₁₇ClN₄O₄S

SMILES:

Clc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(ccn3)C)cc2)c(OC)cc1

InChI:

InChI=1/C19H17ClN4O4S/c1-12-9-10-21-19(22-12)24-29(26,27)15-6-4-14(5-7-15)23-18(25)16-11-13(20)3-8-17(16)28-2/h3-11H,1-2H3,(H,23,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3844 kcal/mol

Physical Properties
Molecular Weight: 432.888 g/mol	logS: -5.61937	SlogP: 3.50012	Reactive groups: 0

Topological Properties
Globularity: 0.0630796	Sterimol/B1: 2.46302	Sterimol/B2: 2.67509	Sterimol/B3: 5.72045
Sterimol/B4: 8.62477	Sterimol/L: 17.1282

Surface and Volume Properties
Accessible surface: 673.004	Positive charged surface: 376.441	Negative charged surface: 296.563	Volume: 367.125
Hydrophobic surface: 531.633	Hydrophilic surface: 141.371

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.