MMsINC Database Search


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MMsINC code: MMs00835286

Type: Neutral
Formula: C₁₄H₁₇NO₄S₂

SMILES:

s1cccc1S(=O)(=O)NCCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C14H17NO4S2/c1-18-12-6-5-11(10-13(12)19-2)7-8-15-21(16,17)14-4-3-9-20-14/h3-6,9-10,15H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0152 kcal/mol

Physical Properties
Molecular Weight: 327.425 g/mol	logS: -3.118	SlogP: 2.28627	Reactive groups: 0

Topological Properties
Globularity: 0.12533	Sterimol/B1: 2.88201	Sterimol/B2: 4.04699	Sterimol/B3: 5.33601
Sterimol/B4: 6.15375	Sterimol/L: 15.4838

Surface and Volume Properties
Accessible surface: 570.899	Positive charged surface: 346.908	Negative charged surface: 223.991	Volume: 289.75
Hydrophobic surface: 467.092	Hydrophilic surface: 103.807

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.