MMsINC Database Search


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

MMsINC code: MMs01344947

Type: Neutral
Formula: C₁₆H₁₄ClNO₂S

SMILES:

Clc1cccc(NC(=O)CSC(=O)c2ccccc2)c1C

InChI:

InChI=1/C16H14ClNO2S/c1-11-13(17)8-5-9-14(11)18-15(19)10-21-16(20)12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5686 kcal/mol

Physical Properties
Molecular Weight: 319.812 g/mol	logS: -5.62882	SlogP: 4.16052	Reactive groups: 0

Topological Properties
Globularity: 0.0142872	Sterimol/B1: 2.05067	Sterimol/B2: 2.55681	Sterimol/B3: 3.37087
Sterimol/B4: 6.72823	Sterimol/L: 18.626

Surface and Volume Properties
Accessible surface: 554.454	Positive charged surface: 270.431	Negative charged surface: 284.023	Volume: 288.375
Hydrophobic surface: 462.584	Hydrophilic surface: 91.87

Pharmacophoric Properties
Hydrogen bond donors: 1	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.