MMsINC Database Search


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

MMsINC code: MMs03130755

Type: Ionized
Formula: C₁₀H₁₇N₂O₄S-

SMILES:

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

InChI:

InChI=1/C10H18N2O4S/c1-6(10(15)16)11-9(14)8(4-5-17-3)12-7(2)13/h6,8H,4-5H2,1-3H3,(H,11,14)(H,12,13)(H,15,16)/p-1/t6-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.659 kcal/mol

Physical Properties
Molecular Weight: 261.322 g/mol	logS: -1.72019	SlogP: -1.5012	Reactive groups: 0

Topological Properties
Globularity: 0.0639578	Sterimol/B1: 2.58081	Sterimol/B2: 3.47928	Sterimol/B3: 5.00658
Sterimol/B4: 5.27704	Sterimol/L: 14.4267

Surface and Volume Properties
Accessible surface: 503.743	Positive charged surface: 287.652	Negative charged surface: 216.091	Volume: 243.5
Hydrophobic surface: 289.169	Hydrophilic surface: 214.574

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

MMs03130754
PUBCHEM-ZINC04533702