MMsINC Database Search


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

MMsINC code: MMs00511835

Type: Neutral
Formula: C₁₃H₁₀ClNO₃S₂

SMILES:

Clc1c2c(sc1C(=O)NC1C=CS(=O)(=O)C1)cccc2

InChI:

InChI=1/C13H10ClNO3S2/c14-11-9-3-1-2-4-10(9)19-12(11)13(16)15-8-5-6-20(17,18)7-8/h1-6,8H,7H2,(H,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0676 kcal/mol

Physical Properties
Molecular Weight: 327.812 g/mol	logS: -4.45123	SlogP: 2.5952	Reactive groups: 0

Topological Properties
Globularity: 0.0392866	Sterimol/B1: 3.57002	Sterimol/B2: 3.62988	Sterimol/B3: 4.52185
Sterimol/B4: 4.56883	Sterimol/L: 16.0287

Surface and Volume Properties
Accessible surface: 507.841	Positive charged surface: 199.552	Negative charged surface: 302.753	Volume: 259.875
Hydrophobic surface: 384.291	Hydrophilic surface: 123.55

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.