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MMsINC code: MMs03878124

Type: Neutral
Formula: C₈H₁₃NO₃S

SMILES:

SC(C(=O)N1CCCC1C(O)=O)C

InChI:

InChI=1/C8H13NO3S/c1-5(13)7(10)9-4-2-3-6(9)8(11)12/h5-6,13H,2-4H2,1H3,(H,11,12)/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4085 kcal/mol

Physical Properties
Molecular Weight: 203.262 g/mol	logS: -1.52101	SlogP: 0.3803	Reactive groups: 1

Topological Properties
Globularity: 0.120641	Sterimol/B1: 2.47789	Sterimol/B2: 3.64731	Sterimol/B3: 3.8714
Sterimol/B4: 4.73234	Sterimol/L: 10.8391

Surface and Volume Properties
Accessible surface: 386.058	Positive charged surface: 238.991	Negative charged surface: 147.066	Volume: 181.625
Hydrophobic surface: 213.645	Hydrophilic surface: 172.413

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

MMs03878125
PUBCHEM-ZINC06858542