MMsINC Database Search


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MMsINC code: MMs02250660

Type: Neutral
Formula: C₅H₈N₂O₃S

SMILES:

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

InChI:

InChI=1/C5H8N2O3S/c6-1-2-11(10)3-4(7)5(8)9/h4H,2-3,7H2,(H,8,9)/t4-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3807 kcal/mol

Physical Properties
Molecular Weight: 176.196 g/mol	logS: 0.08424	SlogP: -1.32942	Reactive groups: 0

Topological Properties
Globularity: 0.0767083	Sterimol/B1: 2.52018	Sterimol/B2: 2.57028	Sterimol/B3: 3.26563
Sterimol/B4: 4.46451	Sterimol/L: 12.2001

Surface and Volume Properties
Accessible surface: 350.785	Positive charged surface: 213.645	Negative charged surface: 137.14	Volume: 145.75
Hydrophobic surface: 97.8314	Hydrophilic surface: 252.9536

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.