MMsINC Database Search


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

MMsINC code: MMs02114696

Type: Neutral
Formula: C₁₂H₈Cl₂O₂S₂

SMILES:

Clc1cccc(Cl)c1CSc1ccsc1C(O)=O

InChI:

InChI=1/C12H8Cl2O2S2/c13-8-2-1-3-9(14)7(8)6-18-10-4-5-17-11(10)12(15)16/h1-5H,6H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7427 kcal/mol

Physical Properties
Molecular Weight: 319.232 g/mol	logS: -5.41883	SlogP: 5.3118	Reactive groups: 0

Topological Properties
Globularity: 0.108883	Sterimol/B1: 4.08403	Sterimol/B2: 4.74141	Sterimol/B3: 4.74916
Sterimol/B4: 5.14963	Sterimol/L: 13.9498

Surface and Volume Properties
Accessible surface: 484.832	Positive charged surface: 172.379	Negative charged surface: 312.453	Volume: 253.125
Hydrophobic surface: 376.374	Hydrophilic surface: 108.458

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02114697
KEYORGANICS-ZINC04002021