MMsINC Database Search


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MMsINC code: MMs03215412

Type: Ionized
Formula: C₉H₁₄NO₄S-

SMILES:

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

InChI:

InChI=1/C9H15NO4S/c1-6(11)3-4-15-5-8(9(13)14)10-7(2)12/h8H,3-5H2,1-2H3,(H,10,12)(H,13,14)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8174 kcal/mol

Physical Properties
Molecular Weight: 232.28 g/mol	logS: -1.23927	SlogP: -1.0467	Reactive groups: 1

Topological Properties
Globularity: 0.0550253	Sterimol/B1: 2.95493	Sterimol/B2: 3.43952	Sterimol/B3: 4.14544
Sterimol/B4: 5.92151	Sterimol/L: 14.1353

Surface and Volume Properties
Accessible surface: 463	Positive charged surface: 264.601	Negative charged surface: 198.399	Volume: 211.625
Hydrophobic surface: 271.494	Hydrophilic surface: 191.506

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03215411
PUBCHEM-ZINC05159614