MMsINC Database Search


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MMsINC code: MMs03181543

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)=31.9531 kcal/mol

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

Topological Properties
Globularity: 0.0955481	Sterimol/B1: 2.34456	Sterimol/B2: 3.39231	Sterimol/B3: 3.62717
Sterimol/B4: 6.68873	Sterimol/L: 13.3876

Surface and Volume Properties
Accessible surface: 451.509	Positive charged surface: 283.92	Negative charged surface: 167.59	Volume: 222.5
Hydrophobic surface: 218.898	Hydrophilic surface: 232.611

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.