MMsINC Database Search


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MMsINC code: MMs00444124

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₄S₂

SMILES:

Clc1cc(NC(=O)c2scc(S(=O)(=O)N(C)C)c2)c(O)cc1

InChI:

InChI=1/C13H13ClN2O4S2/c1-16(2)22(19,20)9-6-12(21-7-9)13(18)15-10-5-8(14)3-4-11(10)17/h3-7,17H,1-2H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5902 kcal/mol

Physical Properties
Molecular Weight: 360.842 g/mol	logS: -3.44744	SlogP: 2.6097	Reactive groups: 0

Topological Properties
Globularity: 0.0635395	Sterimol/B1: 3.00731	Sterimol/B2: 3.44522	Sterimol/B3: 4.56136
Sterimol/B4: 5.89347	Sterimol/L: 16.218

Surface and Volume Properties
Accessible surface: 557.835	Positive charged surface: 281.897	Negative charged surface: 275.938	Volume: 291
Hydrophobic surface: 417.586	Hydrophilic surface: 140.249

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.