MMsINC Database Search


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

MMsINC code: MMs01287910

Type: Neutral
Formula: C₁₈H₁₉ClN₄O₂S₃

SMILES:

Clc1ccc(S(=O)(=O)NC(CSc2sc(nn2)Nc2ccccc2)(C)C)cc1

InChI:

InChI=1/C18H19ClN4O2S3/c1-18(2,23-28(24,25)15-10-8-13(19)9-11-15)12-26-17-22-21-16(27-17)20-14-6-4-3-5-7-14/h3-11,23H,12H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.271 kcal/mol

Physical Properties
Molecular Weight: 455.027 g/mol	logS: -7.58758	SlogP: 4.7843	Reactive groups: 0

Topological Properties
Globularity: 0.0509716	Sterimol/B1: 2.01303	Sterimol/B2: 4.07169	Sterimol/B3: 4.72304
Sterimol/B4: 9.19712	Sterimol/L: 18.7215

Surface and Volume Properties
Accessible surface: 679.632	Positive charged surface: 313.796	Negative charged surface: 365.836	Volume: 382.125
Hydrophobic surface: 503.21	Hydrophilic surface: 176.422

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.