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MMsINC code: MMs03235365

Type: Neutral
Formula: C₈H₁₅NO₃S₂

SMILES:

S(C(C(=O)NC(C(O)=O)CS)(C)C)C

InChI:

InChI=1/C8H15NO3S2/c1-8(2,14-3)7(12)9-5(4-13)6(10)11/h5,13H,4H2,1-3H3,(H,9,12)(H,10,11)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2605 kcal/mol

Physical Properties
Molecular Weight: 237.344 g/mol	logS: -2.39371	SlogP: 0.6272	Reactive groups: 1

Topological Properties
Globularity: 0.0996555	Sterimol/B1: 2.30581	Sterimol/B2: 3.27561	Sterimol/B3: 3.56091
Sterimol/B4: 6.53038	Sterimol/L: 12.9301

Surface and Volume Properties
Accessible surface: 427.311	Positive charged surface: 246.17	Negative charged surface: 181.14	Volume: 209.375
Hydrophobic surface: 219.143	Hydrophilic surface: 208.168

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

MMs03235366
PUBCHEM-ZINC05298694