MMsINC Database Search


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MMsINC code: MMs02522799

Type: Neutral
Formula: C₁₆H₁₆N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)Nc1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C16H16N2O4S/c1-11(19)13-4-3-5-15(10-13)17-16(20)12-6-8-14(9-7-12)18-23(2,21)22/h3-10,18H,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1432 kcal/mol

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -3.50512	SlogP: 2.513	Reactive groups: 0

Topological Properties
Globularity: 0.0253353	Sterimol/B1: 2.91598	Sterimol/B2: 3.17995	Sterimol/B3: 3.18367
Sterimol/B4: 5.93479	Sterimol/L: 18.1883

Surface and Volume Properties
Accessible surface: 569.665	Positive charged surface: 297.319	Negative charged surface: 272.346	Volume: 295.75
Hydrophobic surface: 397.035	Hydrophilic surface: 172.63

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.