MMsINC Database Search


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MMsINC code: MMs02388085

Type: Ionized
Formula: C₉H₁₄NO₄S-

SMILES:

S1CC(NC(=O)CC1CC(O)C)C(=O)[O-]

InChI:

InChI=1/C9H15NO4S/c1-5(11)2-6-3-8(12)10-7(4-15-6)9(13)14/h5-7,11H,2-4H2,1H3,(H,10,12)(H,13,14)/p-1/t5-,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.988 kcal/mol

Physical Properties
Molecular Weight: 232.28 g/mol	logS: -1.36848	SlogP: -1.5025	Reactive groups: 0

Topological Properties
Globularity: 0.0958984	Sterimol/B1: 3.01927	Sterimol/B2: 3.40606	Sterimol/B3: 3.60203
Sterimol/B4: 5.09829	Sterimol/L: 13.0399

Surface and Volume Properties
Accessible surface: 414.433	Positive charged surface: 236.114	Negative charged surface: 178.319	Volume: 203.625
Hydrophobic surface: 176.667	Hydrophilic surface: 237.766

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs02388084
NCID-ZINC04430160