MMsINC Database Search


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MMsINC code: MMs02824122

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4441 kcal/mol

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

Topological Properties
Globularity: 0.0249087	Sterimol/B1: 2.94875	Sterimol/B2: 3.29537	Sterimol/B3: 3.36854
Sterimol/B4: 3.62241	Sterimol/L: 19.407

Surface and Volume Properties
Accessible surface: 522.941	Positive charged surface: 350.195	Negative charged surface: 172.746	Volume: 247.5
Hydrophobic surface: 280.287	Hydrophilic surface: 242.654

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

MMs02824123
PUBCHEM-ZINC01846342