MMsINC Database Search


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MMsINC code: MMs03201936

Type: Neutral
Formula: C₆H₁₀N₂O₂S

SMILES:

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

InChI:

InChI=1/C6H10N2O2S/c7-2-1-3-11-4-5(8)6(9)10/h5H,1,3-4,8H2,(H,9,10)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1179 kcal/mol

Physical Properties
Molecular Weight: 174.224 g/mol	logS: -0.52891	SlogP: 0.045184	Reactive groups: 0

Topological Properties
Globularity: 0.0601852	Sterimol/B1: 2.66113	Sterimol/B2: 3.15042	Sterimol/B3: 3.34172
Sterimol/B4: 3.74792	Sterimol/L: 13.0446

Surface and Volume Properties
Accessible surface: 378.901	Positive charged surface: 244.79	Negative charged surface: 134.111	Volume: 160.625
Hydrophobic surface: 125.451	Hydrophilic surface: 253.45

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.