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MMsINC code: MMs03369941

Type: Neutral
Formula: C₁₀H₁₂N₂O₄S

SMILES:

S=C(NC(Cc1cc(O)c(O)cc1)C(O)=O)N

InChI:

InChI=1/C10H12N2O4S/c11-10(17)12-6(9(15)16)3-5-1-2-7(13)8(14)4-5/h1-2,4,6,13-14H,3H2,(H,15,16)(H3,11,12,17)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.705 kcal/mol

Physical Properties
Molecular Weight: 256.282 g/mol	logS: -1.8467	SlogP: -0.07333	Reactive groups: 0

Topological Properties
Globularity: 0.1418	Sterimol/B1: 2.2305	Sterimol/B2: 4.24152	Sterimol/B3: 5.06833
Sterimol/B4: 5.84862	Sterimol/L: 12.1115

Surface and Volume Properties
Accessible surface: 449.721	Positive charged surface: 253.605	Negative charged surface: 196.116	Volume: 218.75
Hydrophobic surface: 137.567	Hydrophilic surface: 312.154

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	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

MMs03369942
PUBCHEM-ZINC05749418