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MMsINC code: MMs03448305

Type: Neutral
Formula: C₁₀H₁₆N₂O₂S

SMILES:

S(CCC(N)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/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5319 kcal/mol

Physical Properties
Molecular Weight: 228.316 g/mol	logS: -0.78911	SlogP: 0.6109	Reactive groups: 0

Topological Properties
Globularity: 0.0679146	Sterimol/B1: 3.00878	Sterimol/B2: 3.58723	Sterimol/B3: 3.89589
Sterimol/B4: 4.16896	Sterimol/L: 15.0829

Surface and Volume Properties
Accessible surface: 447.434	Positive charged surface: 294.146	Negative charged surface: 153.288	Volume: 218.375
Hydrophobic surface: 301.925	Hydrophilic surface: 145.509

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03448306
PUBCHEM-ZINC05929297