MMsINC Database Search


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MMsINC code: MMs02859568

Type: Ionized
Formula: C₁₃H₂₃N₂O₄S-

SMILES:

S(CC(=O)NCC(=O)[O-])C(=O)N(CC(C)C)CC(C)C

InChI:

InChI=1/C13H24N2O4S/c1-9(2)6-15(7-10(3)4)13(19)20-8-11(16)14-5-12(17)18/h9-10H,5-8H2,1-4H3,(H,14,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9969 kcal/mol

Physical Properties
Molecular Weight: 303.403 g/mol	logS: -2.59532	SlogP: 0.3197	Reactive groups: 0

Topological Properties
Globularity: 0.0986201	Sterimol/B1: 2.25698	Sterimol/B2: 2.96971	Sterimol/B3: 4.38094
Sterimol/B4: 8.66086	Sterimol/L: 16.2058

Surface and Volume Properties
Accessible surface: 574.331	Positive charged surface: 366.466	Negative charged surface: 207.865	Volume: 295.875
Hydrophobic surface: 323.693	Hydrophilic surface: 250.638

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

Parent related molecule:

MMs02859567
PUBCHEM-ZINC02032762