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MMsINC code: MMs03644526

Type: Ionized
Formula: C₈H₁₃N₂O₂S-

SMILES:

S(CCC(NCCC#N)C(=O)[O-])C

InChI:

InChI=1/C8H14N2O2S/c1-13-6-3-7(8(11)12)10-5-2-4-9/h7,10H,2-3,5-6H2,1H3,(H,11,12)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8247 kcal/mol

Physical Properties
Molecular Weight: 201.27 g/mol	logS: -1.06671	SlogP: -0.638716	Reactive groups: 0

Topological Properties
Globularity: 0.0811721	Sterimol/B1: 2.83783	Sterimol/B2: 2.89551	Sterimol/B3: 2.90195
Sterimol/B4: 6.53699	Sterimol/L: 13.9768

Surface and Volume Properties
Accessible surface: 429.906	Positive charged surface: 246.674	Negative charged surface: 183.232	Volume: 194.375
Hydrophobic surface: 221.998	Hydrophilic surface: 207.908

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03644525
PUBCHEM-ZINC06259715