MMsINC Database Search


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MMsINC code: MMs03480177

Type: Neutral
Formula: C₆H₁₂N₂O₃S

SMILES:

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

InChI:

InChI=1/C6H12N2O3S/c1-8-6(10)12-3-4(7)5(9)11-2/h4H,3,7H2,1-2H3,(H,8,10)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6822 kcal/mol

Physical Properties
Molecular Weight: 192.239 g/mol	logS: -0.91048	SlogP: -0.4407	Reactive groups: 0

Topological Properties
Globularity: 0.0423004	Sterimol/B1: 2.69009	Sterimol/B2: 2.87255	Sterimol/B3: 3.13366
Sterimol/B4: 5.129	Sterimol/L: 13.9845

Surface and Volume Properties
Accessible surface: 401.476	Positive charged surface: 305.197	Negative charged surface: 96.2795	Volume: 174
Hydrophobic surface: 226.228	Hydrophilic surface: 175.248

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.