MMsINC Database Search


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

MMsINC code: MMs03078811

Type: Neutral
Formula: C₁₁H₁₇N₃O₇S

SMILES:

S(CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C=O

InChI:

InChI=1/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6521 kcal/mol

Physical Properties
Molecular Weight: 335.337 g/mol	logS: -0.97788	SlogP: -2.2125	Reactive groups: 0

Topological Properties
Globularity: 0.0537793	Sterimol/B1: 3.12268	Sterimol/B2: 3.54867	Sterimol/B3: 3.94388
Sterimol/B4: 7.13516	Sterimol/L: 17.8675

Surface and Volume Properties
Accessible surface: 574.327	Positive charged surface: 358.378	Negative charged surface: 215.948	Volume: 279.25
Hydrophobic surface: 160.139	Hydrophilic surface: 414.188

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 8	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: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs03078812
PUBCHEM-ZINC03869693