MMsINC Database Search


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MMsINC code: MMs01302448

Type: Neutral
Formula: C₁₂H₁₁ClN₂O₄S₂

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N)cc2)cc1

InChI:

InChI=1/C12H11ClN2O4S2/c13-9-1-5-12(6-2-9)21(18,19)15-10-3-7-11(8-4-10)20(14,16)17/h1-8,15H,(H2,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7654 kcal/mol

Physical Properties
Molecular Weight: 346.815 g/mol	logS: -4.00762	SlogP: 1.7882	Reactive groups: 0

Topological Properties
Globularity: 0.148506	Sterimol/B1: 2.44222	Sterimol/B2: 3.86621	Sterimol/B3: 5.25382
Sterimol/B4: 6.61006	Sterimol/L: 13.8957

Surface and Volume Properties
Accessible surface: 513.801	Positive charged surface: 213.313	Negative charged surface: 300.488	Volume: 267.25
Hydrophobic surface: 300.444	Hydrophilic surface: 213.357

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

MMs01302449
ENAMINE-ZINC03194460