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MMsINC code: MMs02865596

Type: Neutral
Formula: C₁₂H₁₄N₂O₄S₃

SMILES:

s1c(S(=O)(=O)NCc2ccc(cc2)C)ccc1S(=O)(=O)N

InChI:

InChI=1/C12H14N2O4S3/c1-9-2-4-10(5-3-9)8-14-21(17,18)12-7-6-11(19-12)20(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.7872 kcal/mol

Physical Properties
Molecular Weight: 346.452 g/mol	logS: -3.96756	SlogP: 1.44882	Reactive groups: 0

Topological Properties
Globularity: 0.0638104	Sterimol/B1: 3.23192	Sterimol/B2: 3.74988	Sterimol/B3: 3.75061
Sterimol/B4: 5.95194	Sterimol/L: 17.3272

Surface and Volume Properties
Accessible surface: 553.661	Positive charged surface: 257.514	Negative charged surface: 296.147	Volume: 276.625
Hydrophobic surface: 333.86	Hydrophilic surface: 219.801

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

MMs02865597
PUBCHEM-ZINC02047864