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MMsINC code: MMs02824124

Type: Neutral
Formula: C₁₀H₁₇NO₄S₂

SMILES:

S1CC(NC1CCSCC(OCC)=O)C(O)=O

InChI:

InChI=1/C10H17NO4S2/c1-2-15-9(12)6-16-4-3-8-11-7(5-17-8)10(13)14/h7-8,11H,2-6H2,1H3,(H,13,14)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.139 kcal/mol

Physical Properties
Molecular Weight: 279.381 g/mol	logS: -2.3038	SlogP: 0.7885	Reactive groups: 1

Topological Properties
Globularity: 0.0232967	Sterimol/B1: 2.57419	Sterimol/B2: 3.18171	Sterimol/B3: 3.3941
Sterimol/B4: 3.8906	Sterimol/L: 19.3505

Surface and Volume Properties
Accessible surface: 525.43	Positive charged surface: 352.091	Negative charged surface: 173.338	Volume: 248.875
Hydrophobic surface: 284.472	Hydrophilic surface: 240.958

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02824125
PUBCHEM-ZINC01846343