MMsINC Database Search


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MMsINC code: MMs01534414

Type: Neutral
Formula: C₁₀H₁₁ClN₂O₂S

SMILES:

ClCC(=O)Nc1ccccc1SCC(=O)N

InChI:

InChI=1/C10H11ClN2O2S/c11-5-10(15)13-7-3-1-2-4-8(7)16-6-9(12)14/h1-4H,5-6H2,(H2,12,14)(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4999 kcal/mol

Physical Properties
Molecular Weight: 258.729 g/mol	logS: -3.65221	SlogP: 1.4413	Reactive groups: 1

Topological Properties
Globularity: 0.0170745	Sterimol/B1: 2.50588	Sterimol/B2: 2.53015	Sterimol/B3: 2.75644
Sterimol/B4: 7.3748	Sterimol/L: 14.6293

Surface and Volume Properties
Accessible surface: 458.579	Positive charged surface: 239.705	Negative charged surface: 218.874	Volume: 220.875
Hydrophobic surface: 215.143	Hydrophilic surface: 243.436

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.