MMsINC Database Search


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MMsINC code: MMs00098516

Type: Neutral
Formula: C₁₁H₉Cl₂NO₂S

SMILES:

Clc1cc(Cl)ccc1C(=O)NC1CCSC1=O

InChI:

InChI=1/C11H9Cl2NO2S/c12-6-1-2-7(8(13)5-6)10(15)14-9-3-4-17-11(9)16/h1-2,5,9H,3-4H2,(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8888 kcal/mol

Physical Properties
Molecular Weight: 290.17 g/mol	logS: -4.72939	SlogP: 2.7553	Reactive groups: 0

Topological Properties
Globularity: 0.0488977	Sterimol/B1: 2.53118	Sterimol/B2: 3.3699	Sterimol/B3: 3.527
Sterimol/B4: 6.42017	Sterimol/L: 14.4718

Surface and Volume Properties
Accessible surface: 462.408	Positive charged surface: 187.676	Negative charged surface: 274.731	Volume: 232
Hydrophobic surface: 348.015	Hydrophilic surface: 114.393

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

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Ions/Tautomers related molecules: no related molecules available.