MMsINC Database Search


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MMsINC code: MMs01852032

Type: Neutral
Formula: C₁₃H₂₄N₂O₃S

SMILES:

S(CCC(NC(=O)NC1CCCCC1C)C(O)=O)C

InChI:

InChI=1/C13H24N2O3S/c1-9-5-3-4-6-10(9)14-13(18)15-11(12(16)17)7-8-19-2/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-,10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.51813 kcal/mol

Physical Properties
Molecular Weight: 288.412 g/mol	logS: -2.46673	SlogP: 2.0706	Reactive groups: 1

Topological Properties
Globularity: 0.0927708	Sterimol/B1: 2.25166	Sterimol/B2: 4.22038	Sterimol/B3: 5.24819
Sterimol/B4: 6.52355	Sterimol/L: 14.9449

Surface and Volume Properties
Accessible surface: 553.708	Positive charged surface: 377.482	Negative charged surface: 176.226	Volume: 284.375
Hydrophobic surface: 366.934	Hydrophilic surface: 186.774

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs01852033
IBS-ZINC02401456