MMsINC Database Search


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

MMsINC code: MMs01821371

Type: Ionized
Formula: C₁₂H₂₁N₂O₄S-

SMILES:

S(CCC(NC(=O)CNC(=O)C(C)(C)C)C(=O)[O-])C

InChI:

InChI=1/C12H22N2O4S/c1-12(2,3)11(18)13-7-9(15)14-8(10(16)17)5-6-19-4/h8H,5-7H2,1-4H3,(H,13,18)(H,14,15)(H,16,17)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2064 kcal/mol

Physical Properties
Molecular Weight: 289.376 g/mol	logS: -1.99829	SlogP: -0.8635	Reactive groups: 0

Topological Properties
Globularity: 0.0699815	Sterimol/B1: 2.6134	Sterimol/B2: 4.22345	Sterimol/B3: 5.34868
Sterimol/B4: 6.17145	Sterimol/L: 14.4438

Surface and Volume Properties
Accessible surface: 556.586	Positive charged surface: 333.236	Negative charged surface: 223.35	Volume: 277.125
Hydrophobic surface: 315.391	Hydrophilic surface: 241.195

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

Parent related molecule:

MMs01821370
IBS-ZINC02274686