MMsINC Database Search


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

MMsINC code: MMs03475831

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O₄S

SMILES:

Clc1cc(Cl)cc(C(O)=O)c1NC(=S)NC(=O)c1cc(OCC)ccc1

InChI:

InChI=1/C17H14Cl2N2O4S/c1-2-25-11-5-3-4-9(6-11)15(22)21-17(26)20-14-12(16(23)24)7-10(18)8-13(14)19/h3-8H,2H2,1H3,(H,23,24)(H2,20,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.078 kcal/mol

Physical Properties
Molecular Weight: 413.281 g/mol	logS: -6.63393	SlogP: 4.2171	Reactive groups: 0

Topological Properties
Globularity: 0.0368391	Sterimol/B1: 2.56628	Sterimol/B2: 3.48713	Sterimol/B3: 4.75408
Sterimol/B4: 5.73817	Sterimol/L: 20.503

Surface and Volume Properties
Accessible surface: 627.778	Positive charged surface: 298.562	Negative charged surface: 329.215	Volume: 339.25
Hydrophobic surface: 424.116	Hydrophilic surface: 203.662

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03475832
PUBCHEM-ZINC05980543