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MMsINC code: MMs03219585

Type: Neutral
Formula: C₈H₁₂N₂O₄S

SMILES:

S(C(C#N)CO)CC(NC(=O)C)C(O)=O

InChI:

InChI=1/C8H12N2O4S/c1-5(12)10-7(8(13)14)4-15-6(2-9)3-11/h6-7,11H,3-4H2,1H3,(H,10,12)(H,13,14)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4587 kcal/mol

Physical Properties
Molecular Weight: 232.26 g/mol	logS: -0.93302	SlogP: -0.806616	Reactive groups: 0

Topological Properties
Globularity: 0.0582572	Sterimol/B1: 2.07851	Sterimol/B2: 2.75592	Sterimol/B3: 3.26609
Sterimol/B4: 7.59238	Sterimol/L: 12.744

Surface and Volume Properties
Accessible surface: 446.649	Positive charged surface: 264.77	Negative charged surface: 181.879	Volume: 202
Hydrophobic surface: 179.832	Hydrophilic surface: 266.817

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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: 1

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Ions/Tautomers related molecules

MMs03219586
PUBCHEM-ZINC05167354