MMsINC Database Search


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

MMsINC code: MMs00100108

Type: Neutral
Formula: C₁₁H₁₀ClNO₂S

SMILES:

Clc1ccccc1C(=O)NC1CCSC1=O

InChI:

InChI=1/C11H10ClNO2S/c12-8-4-2-1-3-7(8)10(14)13-9-5-6-16-11(9)15/h1-4,9H,5-6H2,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8846 kcal/mol

Physical Properties
Molecular Weight: 255.725 g/mol	logS: -3.9951	SlogP: 2.1019	Reactive groups: 0

Topological Properties
Globularity: 0.050151	Sterimol/B1: 2.53271	Sterimol/B2: 3.38025	Sterimol/B3: 3.51266
Sterimol/B4: 6.42311	Sterimol/L: 13.2972

Surface and Volume Properties
Accessible surface: 438.865	Positive charged surface: 209.89	Negative charged surface: 228.975	Volume: 216.5
Hydrophobic surface: 325.429	Hydrophilic surface: 113.436

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.