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MMsINC code: MMs03448306

Type: Ionized
Formula: C₁₀H₁₇N₂O₂S+

SMILES:

S(CCC([NH3+])C(O)(O)c1ncccc1)C

InChI:

InChI=1/C10H16N2O2S/c1-15-7-5-8(11)10(13,14)9-4-2-3-6-12-9/h2-4,6,8,13-14H,5,7,11H2,1H3/p+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1139 kcal/mol

Physical Properties
Molecular Weight: 229.324 g/mol	logS: -0.76472	SlogP: -0.1059	Reactive groups: 0

Topological Properties
Globularity: 0.0586262	Sterimol/B1: 2.55849	Sterimol/B2: 3.73329	Sterimol/B3: 4.0258
Sterimol/B4: 4.23403	Sterimol/L: 15.1629

Surface and Volume Properties
Accessible surface: 452.69	Positive charged surface: 309.31	Negative charged surface: 143.38	Volume: 223.375
Hydrophobic surface: 304.144	Hydrophilic surface: 148.546

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03448305
PUBCHEM-ZINC05929297