MMsINC Database Search


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MMsINC code: MMs03329711

Type: Tautomer
Formula: C₁₂H₁₆N₂O₅S

SMILES:

S1C2N(C(C(O)=O)C1(C)C)C(=O)C2N/C(/O)=C/C(=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/h4,7-8,10,13,16H,1-3H3,(H,18,19)/b6-4-/t7-,8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.07 kcal/mol

Physical Properties
Molecular Weight: 300.335 g/mol	logS: -1.81918	SlogP: 0.0799	Reactive groups: 1

Topological Properties
Globularity: 0.0792213	Sterimol/B1: 3.37423	Sterimol/B2: 3.76877	Sterimol/B3: 3.99918
Sterimol/B4: 4.11411	Sterimol/L: 15.194

Surface and Volume Properties
Accessible surface: 506.569	Positive charged surface: 263.734	Negative charged surface: 221.918	Volume: 257.125
Hydrophobic surface: 233.809	Hydrophilic surface: 272.76

Pharmacophoric Properties
Hydrogen bond donors: 5	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:

MMs03329707
PUBCHEM-ZINC05631710