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MMsINC code: MMs03133976

Type: Neutral
Formula: C₆H₁₁NO₃S

SMILES:

SC(C(NC=O)C(O)=O)(C)C

InChI:

InChI=1/C6H11NO3S/c1-6(2,11)4(5(9)10)7-3-8/h3-4,11H,1-2H3,(H,7,8)(H,9,10)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1725 kcal/mol

Physical Properties
Molecular Weight: 177.224 g/mol	logS: -1.29811	SlogP: -0.106	Reactive groups: 1

Topological Properties
Globularity: 0.29401	Sterimol/B1: 1.99995	Sterimol/B2: 3.03078	Sterimol/B3: 4.27027
Sterimol/B4: 6.64862	Sterimol/L: 9.6169

Surface and Volume Properties
Accessible surface: 341.828	Positive charged surface: 203.203	Negative charged surface: 138.624	Volume: 156.25
Hydrophobic surface: 125.828	Hydrophilic surface: 216

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

MMs03133977
PUBCHEM-ZINC04558437