MMsINC Database Search


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MMsINC code: MMs03181544

Type: Neutral
Formula: C₁₀H₁₄N₂O₄S

SMILES:

S=C1NC(=O)N(C=C1C)C1OC(CO)C(O)C1

InChI:

InChI=1/C10H14N2O4S/c1-5-3-12(10(15)11-9(5)17)8-2-6(14)7(4-13)16-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,17)/t6-,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5735 kcal/mol

Physical Properties
Molecular Weight: 258.298 g/mol	logS: -1.54619	SlogP: -0.289	Reactive groups: 0

Topological Properties
Globularity: 0.0972574	Sterimol/B1: 2.53686	Sterimol/B2: 3.10043	Sterimol/B3: 3.66361
Sterimol/B4: 6.90236	Sterimol/L: 12.5668

Surface and Volume Properties
Accessible surface: 442.718	Positive charged surface: 274.755	Negative charged surface: 167.963	Volume: 221.375
Hydrophobic surface: 201.313	Hydrophilic surface: 241.405

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.