MMsINC Database Search


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MMsINC code: MMs02221328

Type: Neutral
Formula: C₁₁H₁₅N₃O₅S

SMILES:

S(=O)(=O)(NC(CNC(=O)N)C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C11H15N3O5S/c1-7-2-4-8(5-3-7)20(18,19)14-9(10(15)16)6-13-11(12)17/h2-5,9,14H,6H2,1H3,(H,15,16)(H3,12,13,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.05622 kcal/mol

Physical Properties
Molecular Weight: 301.323 g/mol	logS: -1.8124	SlogP: -0.60518	Reactive groups: 0

Topological Properties
Globularity: 0.0751662	Sterimol/B1: 3.33982	Sterimol/B2: 3.37407	Sterimol/B3: 4.28829
Sterimol/B4: 5.2662	Sterimol/L: 15.7686

Surface and Volume Properties
Accessible surface: 498.243	Positive charged surface: 290.685	Negative charged surface: 207.558	Volume: 251.25
Hydrophobic surface: 232.95	Hydrophilic surface: 265.293

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02221329
NCID-ZINC01558331