MMsINC Database Search


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MMsINC code: MMs01803000

Type: Neutral
Formula: C₁₆H₂₈N₂O₅S

SMILES:

S(CCC(NC(=O)C1CCN(CC1)C(OC(C)(C)C)=O)C(O)=O)C

InChI:

InChI=1/C16H28N2O5S/c1-16(2,3)23-15(22)18-8-5-11(6-9-18)13(19)17-12(14(20)21)7-10-24-4/h11-12H,5-10H2,1-4H3,(H,17,19)(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9331 kcal/mol

Physical Properties
Molecular Weight: 360.475 g/mol	logS: -2.38649	SlogP: 1.956	Reactive groups: 0

Topological Properties
Globularity: 0.07228	Sterimol/B1: 3.7258	Sterimol/B2: 4.68148	Sterimol/B3: 4.92293
Sterimol/B4: 5.79992	Sterimol/L: 18.354

Surface and Volume Properties
Accessible surface: 654.709	Positive charged surface: 448.503	Negative charged surface: 206.207	Volume: 343.75
Hydrophobic surface: 431.193	Hydrophilic surface: 223.516

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01803001
IBS-ZINC02207604