MMsINC Database Search


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MMsINC code: MMs03779499

Type: Neutral
Formula: C₉H₁₂N₂O₄S

SMILES:

S1CC(OC1CO)N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C9H12N2O4S/c1-5-2-11(9(14)10-8(5)13)6-4-16-7(3-12)15-6/h2,6-7,12H,3-4H2,1H3,(H,10,13,14)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6825 kcal/mol

Physical Properties
Molecular Weight: 244.271 g/mol	logS: -1.16629	SlogP: -0.1501	Reactive groups: 0

Topological Properties
Globularity: 0.0712938	Sterimol/B1: 2.10088	Sterimol/B2: 2.92017	Sterimol/B3: 3.12918
Sterimol/B4: 6.94302	Sterimol/L: 12.5012

Surface and Volume Properties
Accessible surface: 423.172	Positive charged surface: 273.051	Negative charged surface: 150.121	Volume: 205.25
Hydrophobic surface: 222.596	Hydrophilic surface: 200.576

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.