MMsINC Database Search


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MMsINC code: MMs00445084

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S₂

SMILES:

s1cc(S(=O)(=O)Nc2ccc(OC)cc2)cc1C(=O)NCC

InChI:

InChI=1/C14H16N2O4S2/c1-3-15-14(17)13-8-12(9-21-13)22(18,19)16-10-4-6-11(20-2)7-5-10/h4-9,16H,3H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5611 kcal/mol

Physical Properties
Molecular Weight: 340.424 g/mol	logS: -3.37711	SlogP: 2.3072	Reactive groups: 0

Topological Properties
Globularity: 0.0858536	Sterimol/B1: 3.62082	Sterimol/B2: 4.23038	Sterimol/B3: 4.57754
Sterimol/B4: 7.77964	Sterimol/L: 14.8596

Surface and Volume Properties
Accessible surface: 564.709	Positive charged surface: 334.177	Negative charged surface: 230.532	Volume: 294.375
Hydrophobic surface: 401.589	Hydrophilic surface: 163.12

Pharmacophoric Properties
Hydrogen bond donors: 2	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.