MMsINC Database Search


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MMsINC code: MMs01973403

Type: Neutral
Formula: C₁₃H₁₃NO₄S₂

SMILES:

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

InChI:

InChI=1/C13H13NO4S2/c1-10(15)14(11-5-7-12(18-2)8-6-11)20(16,17)13-4-3-9-19-13/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6988 kcal/mol

Physical Properties
Molecular Weight: 311.382 g/mol	logS: -3.55068	SlogP: 2.4985	Reactive groups: 0

Topological Properties
Globularity: 0.105412	Sterimol/B1: 2.27468	Sterimol/B2: 2.31682	Sterimol/B3: 5.4473
Sterimol/B4: 8.02358	Sterimol/L: 13.8919

Surface and Volume Properties
Accessible surface: 491.162	Positive charged surface: 248.939	Negative charged surface: 242.223	Volume: 262.875
Hydrophobic surface: 397.575	Hydrophilic surface: 93.587

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.