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MMsINC code: MMs03762382

Type: Neutral
Formula: C₁₂H₁₇N₃O₄S

SMILES:

S(CC\N=C\N)C=1CC2N(C(=O)C2C(O)C)C=1C(O)=O

InChI:

InChI=1/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.10488e+08 kcal/mol

Physical Properties
Molecular Weight: 299.351 g/mol	logS: -1.61212	SlogP: -0.3857	Reactive groups: 0

Topological Properties
Globularity: 0.0767536	Sterimol/B1: 2.47514	Sterimol/B2: 3.10732	Sterimol/B3: 5.08147
Sterimol/B4: 6.93308	Sterimol/L: 15.2531

Surface and Volume Properties
Accessible surface: 519.51	Positive charged surface: 327.895	Negative charged surface: 155.398	Volume: 264.25
Hydrophobic surface: 199.85	Hydrophilic surface: 319.66

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules

MMs03762383
PUBCHEM-ZINC06487540