MMsINC Database Search


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

MMsINC code: MMs00076976

Type: Neutral
Formula: C₁₀H₁₀ClNO₂S

SMILES:

Clc1ccc(cc1)C1SCC(N1)C(O)=O

InChI:

InChI=1/C10H10ClNO2S/c11-7-3-1-6(2-4-7)9-12-8(5-15-9)10(13)14/h1-4,8-9,12H,5H2,(H,13,14)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6387 kcal/mol

Physical Properties
Molecular Weight: 243.714 g/mol	logS: -2.87696	SlogP: 2.2237	Reactive groups: 0

Topological Properties
Globularity: 0.0731501	Sterimol/B1: 2.63947	Sterimol/B2: 3.19429	Sterimol/B3: 3.81038
Sterimol/B4: 5.23617	Sterimol/L: 13.8113

Surface and Volume Properties
Accessible surface: 421.76	Positive charged surface: 200.027	Negative charged surface: 221.734	Volume: 205.5
Hydrophobic surface: 272.378	Hydrophilic surface: 149.382

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00076977
ASINEX-ZINC00114169