MMsINC Database Search


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MMsINC code: MMs00110272

Type: Neutral
Formula: C₁₅H₁₆N₂O₅S

SMILES:

S(=O)(=O)(NNC(=O)c1ccc(OC)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C15H16N2O5S/c1-21-12-5-3-11(4-6-12)15(18)16-17-23(19,20)14-9-7-13(22-2)8-10-14/h3-10,17H,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.94 kcal/mol

Physical Properties
Molecular Weight: 336.368 g/mol	logS: -3.65865	SlogP: 1.3271	Reactive groups: 0

Topological Properties
Globularity: 0.0403417	Sterimol/B1: 2.96152	Sterimol/B2: 3.00562	Sterimol/B3: 3.97597
Sterimol/B4: 8.49263	Sterimol/L: 14.3222

Surface and Volume Properties
Accessible surface: 568.331	Positive charged surface: 344.226	Negative charged surface: 224.105	Volume: 293.125
Hydrophobic surface: 419.248	Hydrophilic surface: 149.083

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.