MMsINC Database Search


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MMsINC code: MMs00652441

Type: Neutral
Formula: C₁₆H₁₆N₂O₄S

SMILES:

S1CC(=O)N2C1=NC(C)=C(C(OCC)=O)C2c1ccc(O)cc1

InChI:

InChI=1/C16H16N2O4S/c1-3-22-15(21)13-9(2)17-16-18(12(20)8-23-16)14(13)10-4-6-11(19)7-5-10/h4-7,14,19H,3,8H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7565 kcal/mol

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -4.21437	SlogP: 2.3109	Reactive groups: 0

Topological Properties
Globularity: 0.230905	Sterimol/B1: 2.56557	Sterimol/B2: 5.37515	Sterimol/B3: 5.71608
Sterimol/B4: 6.5932	Sterimol/L: 13.6652

Surface and Volume Properties
Accessible surface: 526.433	Positive charged surface: 325.55	Negative charged surface: 200.883	Volume: 294.375
Hydrophobic surface: 333.465	Hydrophilic surface: 192.968

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

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.