MMsINC Database Search


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MMsINC code: MMs02245980

Type: Neutral
Formula: C₅H₁₀N₂O₃S

SMILES:

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

InChI:

InChI=1/C5H10N2O3S/c1-7-5(10)11-2-3(6)4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.34691 kcal/mol

Physical Properties
Molecular Weight: 178.212 g/mol	logS: -0.49815	SlogP: -0.5291	Reactive groups: 0

Topological Properties
Globularity: 0.0515368	Sterimol/B1: 2.68356	Sterimol/B2: 3.12471	Sterimol/B3: 3.25493
Sterimol/B4: 3.99383	Sterimol/L: 12.3465

Surface and Volume Properties
Accessible surface: 373.433	Positive charged surface: 256.778	Negative charged surface: 116.655	Volume: 152.875
Hydrophobic surface: 134.263	Hydrophilic surface: 239.17

Pharmacophoric Properties
Hydrogen bond donors: 4	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.