MMsINC Database Search


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MMsINC code: MMs02863644

Type: Neutral
Formula: C₅H₈N₂O₂S

SMILES:

S(CC(N)C(O)=O)CC#N

InChI:

InChI=1/C5H8N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,2-3,7H2,(H,8,9)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2987 kcal/mol

Physical Properties
Molecular Weight: 160.197 g/mol	logS: -0.64699	SlogP: -0.344916	Reactive groups: 0

Topological Properties
Globularity: 0.0771661	Sterimol/B1: 2.56345	Sterimol/B2: 2.91938	Sterimol/B3: 3.24723
Sterimol/B4: 4.1709	Sterimol/L: 11.9992

Surface and Volume Properties
Accessible surface: 347.404	Positive charged surface: 209.59	Negative charged surface: 137.814	Volume: 142
Hydrophobic surface: 81.5473	Hydrophilic surface: 265.8567

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: no related molecules available.