MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01784287

Type: Neutral
Formula: C₁₄H₂₈N₂O₃S

SMILES:

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

InChI:

InChI=1/C14H28N2O3S/c1-10(2)6-5-7-11(3)15-14(19)16-12(13(17)18)8-9-20-4/h10-12H,5-9H2,1-4H3,(H,17,18)(H2,15,16,19)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.89745 kcal/mol

Physical Properties
Molecular Weight: 304.455 g/mol	logS: -3.71089	SlogP: 2.7067	Reactive groups: 1

Topological Properties
Globularity: 0.0473578	Sterimol/B1: 2.93873	Sterimol/B2: 3.03513	Sterimol/B3: 5.45907
Sterimol/B4: 7.74474	Sterimol/L: 15.3545

Surface and Volume Properties
Accessible surface: 611.757	Positive charged surface: 415.523	Negative charged surface: 196.234	Volume: 312.75
Hydrophobic surface: 383.287	Hydrophilic surface: 228.47

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01784288
IBS-ZINC02098397