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MMsINC code: MMs03210806

Type: Neutral
Formula: C₈H₁₃NO₃S₂

SMILES:

S1CC(N(C1)C(=O)C(CS)C)C(O)=O

InChI:

InChI=1/C8H13NO3S2/c1-5(2-13)7(10)9-4-14-3-6(9)8(11)12/h5-6,13H,2-4H2,1H3,(H,11,12)/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1649 kcal/mol

Physical Properties
Molecular Weight: 235.328 g/mol	logS: -1.57133	SlogP: 0.5384	Reactive groups: 1

Topological Properties
Globularity: 0.127172	Sterimol/B1: 2.20465	Sterimol/B2: 3.76954	Sterimol/B3: 4.2027
Sterimol/B4: 4.80747	Sterimol/L: 12.1074

Surface and Volume Properties
Accessible surface: 405.658	Positive charged surface: 236.821	Negative charged surface: 168.837	Volume: 200.625
Hydrophobic surface: 185.061	Hydrophilic surface: 220.597

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03210807
PUBCHEM-ZINC05138802