MMsINC Database Search


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MMsINC code: MMs03563114

Type: Neutral
Formula: C₁₃H₁₅NO₄S₂

SMILES:

s1cccc1S(=O)(=O)NCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C13H15NO4S2/c1-17-11-6-5-10(8-12(11)18-2)9-14-20(15,16)13-4-3-7-19-13/h3-8,14H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6005 kcal/mol

Physical Properties
Molecular Weight: 313.398 g/mol	logS: -3.05653	SlogP: 2.5102	Reactive groups: 0

Topological Properties
Globularity: 0.0600918	Sterimol/B1: 1.99077	Sterimol/B2: 3.86914	Sterimol/B3: 3.99537
Sterimol/B4: 7.56112	Sterimol/L: 15.2653

Surface and Volume Properties
Accessible surface: 541.679	Positive charged surface: 326.495	Negative charged surface: 215.184	Volume: 269.125
Hydrophobic surface: 437.357	Hydrophilic surface: 104.322

Pharmacophoric Properties
Hydrogen bond donors: 1	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.