MMsINC Database Search


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MMsINC code: MMs01048002

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₃S₂

SMILES:

Clc1ccc(cc1)CCNS(=O)(=O)c1cc(sc1)C(=O)N

InChI:

InChI=1/C13H13ClN2O3S2/c14-10-3-1-9(2-4-10)5-6-16-21(18,19)11-7-12(13(15)17)20-8-11/h1-4,7-8,16H,5-6H2,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7308 kcal/mol

Physical Properties
Molecular Weight: 344.843 g/mol	logS: -3.84531	SlogP: 2.02137	Reactive groups: 0

Topological Properties
Globularity: 0.0837732	Sterimol/B1: 3.53419	Sterimol/B2: 3.90253	Sterimol/B3: 4.62009
Sterimol/B4: 5.37529	Sterimol/L: 16.056

Surface and Volume Properties
Accessible surface: 545.996	Positive charged surface: 231.616	Negative charged surface: 314.38	Volume: 280.875
Hydrophobic surface: 357.191	Hydrophilic surface: 188.805

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.