MMsINC Database Search


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

MMsINC code: MMs02768364

Type: Neutral
Formula: C₁₄H₇ClO₂S

SMILES:

Clc1sc(cc1)C=C1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C14H7ClO2S/c15-12-6-5-8(18-12)7-11-13(16)9-3-1-2-4-10(9)14(11)17/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.051 kcal/mol

Physical Properties
Molecular Weight: 274.727 g/mol	logS: -5.27907	SlogP: 3.8641	Reactive groups: 1

Topological Properties
Globularity: 0.017102	Sterimol/B1: 2.56768	Sterimol/B2: 3.20321	Sterimol/B3: 4.64693
Sterimol/B4: 4.76043	Sterimol/L: 14.1585

Surface and Volume Properties
Accessible surface: 451.991	Positive charged surface: 180.503	Negative charged surface: 271.488	Volume: 233.375
Hydrophobic surface: 383.572	Hydrophilic surface: 68.419

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.