MMsINC Database Search


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MMsINC code: MMs00484595

Type: Neutral
Formula: C₁₂H₂₁N₃O₆S

SMILES:

SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(OCC)=O

InChI:

InChI=1/C12H21N3O6S/c1-2-21-10(17)5-14-11(18)8(6-22)15-9(16)4-3-7(13)12(19)20/h7-8,22H,2-6,13H2,1H3,(H,14,18)(H,15,16)(H,19,20)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0785 kcal/mol

Physical Properties
Molecular Weight: 335.381 g/mol	logS: -1.43041	SlogP: -1.7276	Reactive groups: 1

Topological Properties
Globularity: 0.0239175	Sterimol/B1: 3.00524	Sterimol/B2: 3.28338	Sterimol/B3: 3.37201
Sterimol/B4: 6.25613	Sterimol/L: 20.7386

Surface and Volume Properties
Accessible surface: 609.011	Positive charged surface: 414.799	Negative charged surface: 194.212	Volume: 295.125
Hydrophobic surface: 285.028	Hydrophilic surface: 323.983

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