MMsINC Database Search


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MMsINC code: MMs03267261

Type: Neutral
Formula: C₁₆H₁₆N₂O₄S

SMILES:

S1C2N(C(=C(C)C)C1=O)C(=O)C2NC(=O)COc1ccccc1

InChI:

InChI=1/C16H16N2O4S/c1-9(2)13-16(21)23-15-12(14(20)18(13)15)17-11(19)8-22-10-6-4-3-5-7-10/h3-7,12,15H,8H2,1-2H3,(H,17,19)/t12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.035 kcal/mol

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -3.82769	SlogP: 1.2858	Reactive groups: 0

Topological Properties
Globularity: 0.0576827	Sterimol/B1: 2.24627	Sterimol/B2: 3.43024	Sterimol/B3: 5.10789
Sterimol/B4: 6.39762	Sterimol/L: 16.9884

Surface and Volume Properties
Accessible surface: 565.292	Positive charged surface: 275.168	Negative charged surface: 254.295	Volume: 296.125
Hydrophobic surface: 395.615	Hydrophilic surface: 169.677

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.