MMsINC Database Search


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

MMsINC code: MMs02142373

Type: Neutral
Formula: C₁₀H₁₆N₂O₄S

SMILES:

S(CC(=O)NC1CCCCNC1=O)CC(O)=O

InChI:

InChI=1/C10H16N2O4S/c13-8(5-17-6-9(14)15)12-7-3-1-2-4-11-10(7)16/h7H,1-6H2,(H,11,16)(H,12,13)(H,14,15)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3899 kcal/mol

Physical Properties
Molecular Weight: 260.314 g/mol	logS: -1.67755	SlogP: -0.4109	Reactive groups: 0

Topological Properties
Globularity: 0.100783	Sterimol/B1: 2.61845	Sterimol/B2: 3.10097	Sterimol/B3: 5.07859
Sterimol/B4: 5.13273	Sterimol/L: 14.8192

Surface and Volume Properties
Accessible surface: 465.405	Positive charged surface: 308.983	Negative charged surface: 156.422	Volume: 230
Hydrophobic surface: 242.24	Hydrophilic surface: 223.165

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02142374
MAYBRIDGE-ZINC00153341