MMsINC Database Search


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

MMsINC code: MMs00070186

Type: Neutral
Formula: C₁₃H₁₄ClNOS₃

SMILES:

Clc1ccc(cc1)C(=O)CSC(=S)N1CCSCC1

InChI:

InChI=1/C13H14ClNOS3/c14-11-3-1-10(2-4-11)12(16)9-19-13(17)15-5-7-18-8-6-15/h1-4H,5-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6622 kcal/mol

Physical Properties
Molecular Weight: 331.912 g/mol	logS: -6.15112	SlogP: 3.5896	Reactive groups: 0

Topological Properties
Globularity: 0.026732	Sterimol/B1: 2.74395	Sterimol/B2: 2.98452	Sterimol/B3: 3.05098
Sterimol/B4: 5.68123	Sterimol/L: 17.6773

Surface and Volume Properties
Accessible surface: 535.63	Positive charged surface: 268.09	Negative charged surface: 267.54	Volume: 282.5
Hydrophobic surface: 386.528	Hydrophilic surface: 149.102

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.