MMsINC Database Search


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MMsINC code: MMs03418470

Type: Neutral
Formula: C₁₂H₁₆N₂O₄S

SMILES:

S1C(CO)C(O)CC1N1C=C(C(C)=C)C(=O)NC1=O

InChI:

InChI=1/C12H16N2O4S/c1-6(2)7-4-14(12(18)13-11(7)17)10-3-8(16)9(5-15)19-10/h4,8-10,15-16H,1,3,5H2,2H3,(H,13,17,18)/t8-,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7113 kcal/mol

Physical Properties
Molecular Weight: 284.336 g/mol	logS: -2.27487	SlogP: 0.183	Reactive groups: 0

Topological Properties
Globularity: 0.110658	Sterimol/B1: 3.33263	Sterimol/B2: 3.44233	Sterimol/B3: 4.43035
Sterimol/B4: 4.43238	Sterimol/L: 14.4877

Surface and Volume Properties
Accessible surface: 486.166	Positive charged surface: 315.065	Negative charged surface: 171.101	Volume: 250.375
Hydrophobic surface: 244.645	Hydrophilic surface: 241.521

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.