MMsINC Database Search


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

MMsINC code: MMs03506609

Type: Ionized
Formula: C₁₀H₁₆NO₅S-

SMILES:

S(=O)(=O)(CC(C(=O)N1CCCC1C(=O)[O-])C)C

InChI:

InChI=1/C10H17NO5S/c1-7(6-17(2,15)16)9(12)11-5-3-4-8(11)10(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)/p-1/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7235 kcal/mol

Physical Properties
Molecular Weight: 262.306 g/mol	logS: -0.66065	SlogP: -1.592	Reactive groups: 0

Topological Properties
Globularity: 0.133951	Sterimol/B1: 1.969	Sterimol/B2: 3.88398	Sterimol/B3: 4.60372
Sterimol/B4: 5.34366	Sterimol/L: 13.3661

Surface and Volume Properties
Accessible surface: 452.111	Positive charged surface: 254.767	Negative charged surface: 197.343	Volume: 228.375
Hydrophobic surface: 274.707	Hydrophilic surface: 177.404

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs03506608
PUBCHEM-ZINC06036721