MMsINC Database Search


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MMsINC code: MMs03854716

Type: Ionized
Formula: C₉H₁₆NO₅S-

SMILES:

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

InChI:

InChI=1/C9H17NO5S/c1-6(12)10-8(9(14)15)5-16-3-2-7(13)4-11/h7-8,11,13H,2-5H2,1H3,(H,10,12)(H,14,15)/p-1/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7363 kcal/mol

Physical Properties
Molecular Weight: 250.295 g/mol	logS: -0.81533	SlogP: -2.2825	Reactive groups: 0

Topological Properties
Globularity: 0.0419364	Sterimol/B1: 2.50353	Sterimol/B2: 2.60049	Sterimol/B3: 3.64823
Sterimol/B4: 7.5159	Sterimol/L: 15.2172

Surface and Volume Properties
Accessible surface: 482.314	Positive charged surface: 305.41	Negative charged surface: 176.904	Volume: 223.5
Hydrophobic surface: 245.448	Hydrophilic surface: 236.866

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03854715
PUBCHEM-ZINC06761392