MMsINC Database Search


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MMsINC code: MMs01648681

Type: Neutral
Formula: C₁₃H₁₄N₂O₅S₃

SMILES:

s1cccc1S(=O)(=O)N(S(=O)(=O)c1ccc(NC(=O)C)cc1)C

InChI:

InChI=1/C13H14N2O5S3/c1-10(16)14-11-5-7-12(8-6-11)22(17,18)15(2)23(19,20)13-4-3-9-21-13/h3-9H,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5515 kcal/mol

Physical Properties
Molecular Weight: 374.462 g/mol	logS: -3.33828	SlogP: 1.7159	Reactive groups: 0

Topological Properties
Globularity: 0.13479	Sterimol/B1: 3.2718	Sterimol/B2: 4.27373	Sterimol/B3: 5.11653
Sterimol/B4: 5.30179	Sterimol/L: 14.3166

Surface and Volume Properties
Accessible surface: 514.821	Positive charged surface: 260.727	Negative charged surface: 254.095	Volume: 295.875
Hydrophobic surface: 354.983	Hydrophilic surface: 159.838

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.