MMsINC Database Search


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MMsINC code: MMs03247498

Type: Neutral
Formula: C₅H₁₀N₂O₃S

SMILES:

S(N=O)C(C(N)C(O)=O)(C)C

InChI:

InChI=1/C5H10N2O3S/c1-5(2,11-7-10)3(6)4(8)9/h3H,6H2,1-2H3,(H,8,9)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7258 kcal/mol

Physical Properties
Molecular Weight: 178.212 g/mol	logS: -1.46338	SlogP: 0.5915	Reactive groups: 0

Topological Properties
Globularity: 0.288424	Sterimol/B1: 1.969	Sterimol/B2: 3.17073	Sterimol/B3: 3.49618
Sterimol/B4: 5.46042	Sterimol/L: 10.337

Surface and Volume Properties
Accessible surface: 333.481	Positive charged surface: 161.423	Negative charged surface: 172.059	Volume: 148.125
Hydrophobic surface: 176.988	Hydrophilic surface: 156.493

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

MMs03247499
PUBCHEM-ZINC05357465