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MMsINC code: MMs02308909

Type: Neutral
Formula: C₈H₁₅NO₄S

SMILES:

S(CCC(NCCC(O)=O)C(O)=O)C

InChI:

InChI=1/C8H15NO4S/c1-14-5-3-6(8(12)13)9-4-2-7(10)11/h6,9H,2-5H2,1H3,(H,10,11)(H,12,13)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7265 kcal/mol

Physical Properties
Molecular Weight: 221.277 g/mol	logS: -0.42473	SlogP: 0.257	Reactive groups: 0

Topological Properties
Globularity: 0.0708541	Sterimol/B1: 2.20618	Sterimol/B2: 3.01828	Sterimol/B3: 3.04753
Sterimol/B4: 7.98104	Sterimol/L: 13.773

Surface and Volume Properties
Accessible surface: 450.223	Positive charged surface: 282.739	Negative charged surface: 167.484	Volume: 202.5
Hydrophobic surface: 215.649	Hydrophilic surface: 234.574

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

MMs02308910
NCID-ZINC01672830