MMsINC Database Search


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MMsINC code: MMs01821370

Type: Neutral
Formula: C₁₂H₂₂N₂O₄S

SMILES:

S(CCC(NC(=O)CNC(=O)C(C)(C)C)C(O)=O)C

InChI:

InChI=1/C12H22N2O4S/c1-12(2,3)11(18)13-7-9(15)14-8(10(16)17)5-6-19-4/h8H,5-7H2,1-4H3,(H,13,18)(H,14,15)(H,16,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8842 kcal/mol

Physical Properties
Molecular Weight: 290.384 g/mol	logS: -1.73784	SlogP: 0.4712	Reactive groups: 0

Topological Properties
Globularity: 0.058813	Sterimol/B1: 2.776	Sterimol/B2: 4.03585	Sterimol/B3: 4.22998
Sterimol/B4: 6.96292	Sterimol/L: 15.9404

Surface and Volume Properties
Accessible surface: 564.03	Positive charged surface: 355.04	Negative charged surface: 208.99	Volume: 279.125
Hydrophobic surface: 312.995	Hydrophilic surface: 251.035

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs01821371
IBS-ZINC02274686