MMsINC Database Search


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MMsINC code: MMs03165868

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S

SMILES:

S(=O)(=O)(NC)c1ccc(NC(=O)c2oc3c(cccc3)c2C)cc1

InChI:

InChI=1/C17H16N2O4S/c1-11-14-5-3-4-6-15(14)23-16(11)17(20)19-12-7-9-13(10-8-12)24(21,22)18-2/h3-10,18H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4207 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -4.95157	SlogP: 2.90162	Reactive groups: 0

Topological Properties
Globularity: 0.0437154	Sterimol/B1: 2.05539	Sterimol/B2: 3.25662	Sterimol/B3: 4.56926
Sterimol/B4: 6.94998	Sterimol/L: 17.8188

Surface and Volume Properties
Accessible surface: 574.611	Positive charged surface: 338.853	Negative charged surface: 230.25	Volume: 306.125
Hydrophobic surface: 441.83	Hydrophilic surface: 132.781

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.