MMsINC Database Search


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

MMsINC code: MMs02772826

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₂O₃S

SMILES:

Clc1cccc([N+](=O)[O-])c1SCCC(=O)Nc1cc(Cl)c(cc1)C

InChI:

InChI=1/C16H14Cl2N2O3S/c1-10-5-6-11(9-13(10)18)19-15(21)7-8-24-16-12(17)3-2-4-14(16)20(22)23/h2-6,9H,7-8H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6736 kcal/mol

Physical Properties
Molecular Weight: 385.271 g/mol	logS: -6.70391	SlogP: 5.33092	Reactive groups: 0

Topological Properties
Globularity: 0.0569406	Sterimol/B1: 2.83997	Sterimol/B2: 3.49582	Sterimol/B3: 5.54421
Sterimol/B4: 5.56416	Sterimol/L: 17.5711

Surface and Volume Properties
Accessible surface: 604.485	Positive charged surface: 261.12	Negative charged surface: 343.364	Volume: 319.375
Hydrophobic surface: 475.116	Hydrophilic surface: 129.369

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.