MMsINC Database Search


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MMsINC code: MMs03782124

Type: Neutral
Formula: C₁₀H₁₁N₃O₄S

SMILES:

S1C(CO)C(O)CC1N1C=C(C#N)C(=O)NC1=O

InChI:

InChI=1/C10H11N3O4S/c11-2-5-3-13(10(17)12-9(5)16)8-1-6(15)7(4-14)18-8/h3,6-8,14-15H,1,4H2,(H,12,16,17)/t6-,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3006 kcal/mol

Physical Properties
Molecular Weight: 269.281 g/mol	logS: -1.51216	SlogP: -0.869516	Reactive groups: 0

Topological Properties
Globularity: 0.127823	Sterimol/B1: 2.86211	Sterimol/B2: 3.26147	Sterimol/B3: 4.37847
Sterimol/B4: 4.71859	Sterimol/L: 13.9084

Surface and Volume Properties
Accessible surface: 444.919	Positive charged surface: 273.32	Negative charged surface: 171.599	Volume: 220.125
Hydrophobic surface: 150.672	Hydrophilic surface: 294.247

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.