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MMsINC code: MMs01536103

Type: Tautomer
Formula: C₇H₁₂N₂O₃S

SMILES:

S1CC(N(C1)C(=O)NCC)C(O)=O

InChI:

InChI=1/C7H12N2O3S/c1-2-8-7(12)9-4-13-3-5(9)6(10)11/h5H,2-4H2,1H3,(H,8,12)(H,10,11)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.0470474 kcal/mol

Physical Properties
Molecular Weight: 204.25 g/mol	logS: -0.66761	SlogP: 0.1754	Reactive groups: 0

Topological Properties
Globularity: 0.0691337	Sterimol/B1: 2.75973	Sterimol/B2: 3.20088	Sterimol/B3: 4.02393
Sterimol/B4: 4.69739	Sterimol/L: 11.7984

Surface and Volume Properties
Accessible surface: 396.136	Positive charged surface: 261.502	Negative charged surface: 134.634	Volume: 177.875
Hydrophobic surface: 198.403	Hydrophilic surface: 197.733

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01536102
ENAMINE-ZINC04219015