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MMsINC code: MMs00003363

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)=40.7898 kcal/mol

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

Topological Properties
Globularity: 0.130785	Sterimol/B1: 2.11618	Sterimol/B2: 3.4396	Sterimol/B3: 4.32463
Sterimol/B4: 5.20102	Sterimol/L: 12.1577

Surface and Volume Properties
Accessible surface: 408.084	Positive charged surface: 267.169	Negative charged surface: 140.915	Volume: 200.375
Hydrophobic surface: 238.71	Hydrophilic surface: 169.374

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

MMs00003364
ACROSORGANICS-ZINC00057001