MMsINC Database Search


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MMsINC code: MMs02521257

Type: Neutral
Formula: C₁₁H₁₁N₃O₂S

SMILES:

s1c2cc(ccc2nc1NC(=O)C)C(=O)NC

InChI:

InChI=1/C11H11N3O2S/c1-6(15)13-11-14-8-4-3-7(10(16)12-2)5-9(8)17-11/h3-5H,1-2H3,(H,12,16)(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8298 kcal/mol

Physical Properties
Molecular Weight: 249.294 g/mol	logS: -3.02731	SlogP: 1.6143	Reactive groups: 0

Topological Properties
Globularity: 0.00640286	Sterimol/B1: 2.37526	Sterimol/B2: 2.51201	Sterimol/B3: 3.52767
Sterimol/B4: 4.59508	Sterimol/L: 16.1694

Surface and Volume Properties
Accessible surface: 468.168	Positive charged surface: 288.031	Negative charged surface: 180.138	Volume: 220.75
Hydrophobic surface: 329.314	Hydrophilic surface: 138.854

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.