MMsINC Database Search


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MMsINC code: MMs00831860

Type: Neutral
Formula: C₁₁H₁₁N₃O₃S

SMILES:

S1c2c(NC(=O)C1CC(=O)NC(=O)N)cccc2

InChI:

InChI=1/C11H11N3O3S/c12-11(17)14-9(15)5-8-10(16)13-6-3-1-2-4-7(6)18-8/h1-4,8H,5H2,(H,13,16)(H3,12,14,15,17)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7027 kcal/mol

Physical Properties
Molecular Weight: 265.293 g/mol	logS: -3.14622	SlogP: 0.6844	Reactive groups: 0

Topological Properties
Globularity: 0.10424	Sterimol/B1: 2.36969	Sterimol/B2: 3.29328	Sterimol/B3: 4.71635
Sterimol/B4: 6.87531	Sterimol/L: 13.2655

Surface and Volume Properties
Accessible surface: 451.324	Positive charged surface: 253.777	Negative charged surface: 197.547	Volume: 221.875
Hydrophobic surface: 201.444	Hydrophilic surface: 249.88

Pharmacophoric Properties
Hydrogen bond donors: 3	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.