MMsINC Database Search


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

MMsINC code: MMs03314195

Type: Neutral
Formula: C₁₆H₉Cl₂NO₃S

SMILES:

Clc1c2c(sc1C(=O)Nc1ccccc1C(O)=O)cccc2Cl

InChI:

InChI=1/C16H9Cl2NO3S/c17-9-5-3-7-11-12(9)13(18)14(23-11)15(20)19-10-6-2-1-4-8(10)16(21)22/h1-7H,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.421 kcal/mol

Physical Properties
Molecular Weight: 366.224 g/mol	logS: -6.4462	SlogP: 5.1586	Reactive groups: 0

Topological Properties
Globularity: 0.0147037	Sterimol/B1: 2.75814	Sterimol/B2: 3.06451	Sterimol/B3: 3.83247
Sterimol/B4: 6.18911	Sterimol/L: 16.0577

Surface and Volume Properties
Accessible surface: 534.382	Positive charged surface: 227.902	Negative charged surface: 300.905	Volume: 291
Hydrophobic surface: 426.665	Hydrophilic surface: 107.717

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03314196
PUBCHEM-ZINC05583847