MMsINC Database Search


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MMsINC code: MMs00024737

Type: Neutral
Formula: C₁₀H₁₂N₂O₅S

SMILES:

S1C2N(C(=O)C2N)C(C(O)=O)=C(C1)COC(=O)C

InChI:

InChI=1/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1981 kcal/mol

Physical Properties
Molecular Weight: 272.281 g/mol	logS: -1.5111	SlogP: -0.8694	Reactive groups: 0

Topological Properties
Globularity: 0.0522304	Sterimol/B1: 3.02684	Sterimol/B2: 3.11737	Sterimol/B3: 3.51394
Sterimol/B4: 6.20057	Sterimol/L: 13.6763

Surface and Volume Properties
Accessible surface: 451.794	Positive charged surface: 253.24	Negative charged surface: 157.311	Volume: 222.625
Hydrophobic surface: 184.567	Hydrophilic surface: 267.227

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00024738
ALFAAESAR-ZINC04294771