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MMsINC code: MMs03429813

Type: Neutral
Formula: C₉H₁₆N₂O₄S

SMILES:

SCC(NC(=O)CCC)C(=O)NCC(O)=O

InChI:

InChI=1/C9H16N2O4S/c1-2-3-7(12)11-6(5-16)9(15)10-4-8(13)14/h6,16H,2-5H2,1H3,(H,10,15)(H,11,12)(H,13,14)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6645 kcal/mol

Physical Properties
Molecular Weight: 248.303 g/mol	logS: -1.64433	SlogP: -0.5981	Reactive groups: 1

Topological Properties
Globularity: 0.0387734	Sterimol/B1: 2.73885	Sterimol/B2: 3.05236	Sterimol/B3: 3.07383
Sterimol/B4: 6.00393	Sterimol/L: 16.5897

Surface and Volume Properties
Accessible surface: 478.613	Positive charged surface: 323.474	Negative charged surface: 155.139	Volume: 223.375
Hydrophobic surface: 238.91	Hydrophilic surface: 239.703

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03429814
PUBCHEM-ZINC05887538