MMsINC Database Search


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MMsINC code: MMs03379621

Type: Neutral
Formula: C₁₄H₂₀N₂O₅S

SMILES:

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

InChI:

InChI=1/C14H20N2O5S/c1-7-5-22-11-8(15)10(17)16(11)9(7)12(18)20-6-21-13(19)14(2,3)4/h8,11H,5-6,15H2,1-4H3/t8-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0333 kcal/mol

Physical Properties
Molecular Weight: 328.389 g/mol	logS: -2.2416	SlogP: 0.5928	Reactive groups: 0

Topological Properties
Globularity: 0.0656525	Sterimol/B1: 2.97649	Sterimol/B2: 2.97852	Sterimol/B3: 3.85075
Sterimol/B4: 6.26799	Sterimol/L: 15.3313

Surface and Volume Properties
Accessible surface: 543.252	Positive charged surface: 317.86	Negative charged surface: 184.401	Volume: 295.5
Hydrophobic surface: 275.936	Hydrophilic surface: 267.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.