MMsINC Database Search


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

MMsINC code: MMs02149322

Type: Neutral
Formula: C₁₅H₁₁Cl₂N₃O₃S

SMILES:

Clc1cc(N2CC(=O)N(NC(=O)c3sccc3)CC2=O)cc(Cl)c1

InChI:

InChI=1/C15H11Cl2N3O3S/c16-9-4-10(17)6-11(5-9)19-7-14(22)20(8-13(19)21)18-15(23)12-2-1-3-24-12/h1-6H,7-8H2,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.139 kcal/mol

Physical Properties
Molecular Weight: 384.243 g/mol	logS: -5.02404	SlogP: 2.5751	Reactive groups: 0

Topological Properties
Globularity: 0.0469283	Sterimol/B1: 3.56735	Sterimol/B2: 4.1527	Sterimol/B3: 4.19376
Sterimol/B4: 5.12807	Sterimol/L: 17.8925

Surface and Volume Properties
Accessible surface: 587.885	Positive charged surface: 232.578	Negative charged surface: 355.307	Volume: 307.125
Hydrophobic surface: 467.254	Hydrophilic surface: 120.631

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.