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MMsINC code: MMs03329627

Type: Tautomer
Formula: C₁₂H₁₆N₂O₅S

SMILES:

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

InChI:

InChI=1/C12H16N2O5S/c1-5(15)4-6(16)13-7-9(17)14-8(11(18)19)12(2,3)20-10(7)14/h7-8,10H,4H2,1-3H3,(H,13,16)(H,18,19)/t7-,8+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.607 kcal/mol

Physical Properties
Molecular Weight: 300.335 g/mol	logS: -1.87087	SlogP: -0.4028	Reactive groups: 1

Topological Properties
Globularity: 0.101438	Sterimol/B1: 3.41792	Sterimol/B2: 3.69599	Sterimol/B3: 4.19286
Sterimol/B4: 5.03512	Sterimol/L: 14.5029

Surface and Volume Properties
Accessible surface: 505.137	Positive charged surface: 260.48	Negative charged surface: 210.368	Volume: 257.875
Hydrophobic surface: 244.296	Hydrophilic surface: 260.841

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs03329625
PUBCHEM-ZINC05631687