MMsINC Database Search


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MMsINC code: MMs02250663

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0688 kcal/mol

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

Topological Properties
Globularity: 0.0781527	Sterimol/B1: 2.56989	Sterimol/B2: 2.6351	Sterimol/B3: 3.26875
Sterimol/B4: 4.34876	Sterimol/L: 12.1417

Surface and Volume Properties
Accessible surface: 347.5	Positive charged surface: 207.304	Negative charged surface: 140.195	Volume: 142.125
Hydrophobic surface: 82.4388	Hydrophilic surface: 265.0612

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.