MMsINC Database Search


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MMsINC code: MMs03178145

Type: Neutral
Formula: C₁₂H₁₁ClN₂O₄S₂

SMILES:

Clc1ccc(nc1)NS(=O)(=O)c1cc(S(=O)(=O)C)ccc1

InChI:

InChI=1/C12H11ClN2O4S2/c1-20(16,17)10-3-2-4-11(7-10)21(18,19)15-12-6-5-9(13)8-14-12/h2-8H,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8055 kcal/mol

Physical Properties
Molecular Weight: 346.815 g/mol	logS: -2.97482	SlogP: 1.9393	Reactive groups: 0

Topological Properties
Globularity: 0.145888	Sterimol/B1: 3.49563	Sterimol/B2: 4.32124	Sterimol/B3: 4.35672
Sterimol/B4: 6.80516	Sterimol/L: 12.7177

Surface and Volume Properties
Accessible surface: 499.775	Positive charged surface: 212.113	Negative charged surface: 287.662	Volume: 265.875
Hydrophobic surface: 353.635	Hydrophilic surface: 146.14

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.