MMsINC Database Search


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

MMsINC code: MMs01784288

Type: Ionized
Formula: C₁₄H₂₇N₂O₃S-

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)/p-1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.556872 kcal/mol

Physical Properties
Molecular Weight: 303.447 g/mol	logS: -3.97134	SlogP: 1.372	Reactive groups: 1

Topological Properties
Globularity: 0.138363	Sterimol/B1: 3.45436	Sterimol/B2: 4.36142	Sterimol/B3: 5.33262
Sterimol/B4: 7.42341	Sterimol/L: 14.6755

Surface and Volume Properties
Accessible surface: 556.92	Positive charged surface: 361.224	Negative charged surface: 195.696	Volume: 312.125
Hydrophobic surface: 341.278	Hydrophilic surface: 215.642

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs01784287
IBS-ZINC02098397