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MMsINC code: MMs03083076

Type: Neutral
Formula: C₈H₁₁NO₃S

SMILES:

S1C2N(C(C(O)=O)C1(C)C)C(=O)C2

InChI:

InChI=1/C8H11NO3S/c1-8(2)6(7(11)12)9-4(10)3-5(9)13-8/h5-6H,3H2,1-2H3,(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)=81.2312 kcal/mol

Physical Properties
Molecular Weight: 201.246 g/mol	logS: -1.35959	SlogP: 0.5234	Reactive groups: 0

Topological Properties
Globularity: 0.292711	Sterimol/B1: 2.43855	Sterimol/B2: 3.02922	Sterimol/B3: 4.77063
Sterimol/B4: 5.1929	Sterimol/L: 9.47534

Surface and Volume Properties
Accessible surface: 363.359	Positive charged surface: 159.597	Negative charged surface: 145.718	Volume: 173.75
Hydrophobic surface: 163.01	Hydrophilic surface: 200.349

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

MMs03083077
PUBCHEM-ZINC03875606