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MMsINC code: MMs03766997

Type: Neutral
Formula: C₉H₁₅NO₃S

SMILES:

SCC(C(=O)N1CCCC1C(O)=O)C

InChI:

InChI=1/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6683 kcal/mol

Physical Properties
Molecular Weight: 217.289 g/mol	logS: -1.27749	SlogP: 0.6279	Reactive groups: 1

Topological Properties
Globularity: 0.108909	Sterimol/B1: 2.46655	Sterimol/B2: 2.6138	Sterimol/B3: 3.99608
Sterimol/B4: 5.98689	Sterimol/L: 11.8824

Surface and Volume Properties
Accessible surface: 410.568	Positive charged surface: 267.809	Negative charged surface: 142.759	Volume: 201.75
Hydrophobic surface: 241.719	Hydrophilic surface: 168.849

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

MMs03766998
PUBCHEM-ZINC06494118