MMsINC Database Search


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

MMsINC code: MMs02856802

Type: Neutral
Formula: C₁₃H₁₂S₃

SMILES:

S1CCSC1(c1ccccc1)c1sccc1

InChI:

InChI=1/C13H12S3/c1-2-5-11(6-3-1)13(15-9-10-16-13)12-7-4-8-14-12/h1-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6464 kcal/mol

Physical Properties
Molecular Weight: 264.437 g/mol	logS: -5.12157	SlogP: 4.7407	Reactive groups: 0

Topological Properties
Globularity: 0.278215	Sterimol/B1: 3.61384	Sterimol/B2: 3.83421	Sterimol/B3: 5.24687
Sterimol/B4: 5.26136	Sterimol/L: 10.9898

Surface and Volume Properties
Accessible surface: 446.483	Positive charged surface: 235.943	Negative charged surface: 210.541	Volume: 241.25
Hydrophobic surface: 402.413	Hydrophilic surface: 44.07

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.