MMsINC Database Search


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MMsINC code: MMs00839799

Type: Neutral
Formula: C₁₄H₁₃NO₅S₂

SMILES:

s1cccc1S(=O)(=O)N(C(=O)C)c1ccc(OC(=O)C)cc1

InChI:

InChI=1/C14H13NO5S2/c1-10(16)15(22(18,19)14-4-3-9-21-14)12-5-7-13(8-6-12)20-11(2)17/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0539 kcal/mol

Physical Properties
Molecular Weight: 339.392 g/mol	logS: -3.85382	SlogP: 2.4152	Reactive groups: 0

Topological Properties
Globularity: 0.071373	Sterimol/B1: 2.21716	Sterimol/B2: 2.39801	Sterimol/B3: 5.12038
Sterimol/B4: 8.06435	Sterimol/L: 14.7761

Surface and Volume Properties
Accessible surface: 522.75	Positive charged surface: 236.357	Negative charged surface: 286.393	Volume: 279.875
Hydrophobic surface: 396.801	Hydrophilic surface: 125.949

Pharmacophoric Properties
Hydrogen bond donors: 0	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.