MMsINC Database Search


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MMsINC code: MMs00353337

Type: Neutral
Formula: C₁₇H₁₅N₃O₂S

SMILES:

S(\C(=N/c1ccccc1)\N)C1CC(=O)N(C1=O)c1ccccc1

InChI:

InChI=1/C17H15N3O2S/c18-17(19-12-7-3-1-4-8-12)23-14-11-15(21)20(16(14)22)13-9-5-2-6-10-13/h1-10,14H,11H2,(H2,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1193 kcal/mol

Physical Properties
Molecular Weight: 325.392 g/mol	logS: -5.14408	SlogP: 2.6981	Reactive groups: 0

Topological Properties
Globularity: 0.133353	Sterimol/B1: 3.15246	Sterimol/B2: 3.80553	Sterimol/B3: 5.01823
Sterimol/B4: 5.74012	Sterimol/L: 15.7152

Surface and Volume Properties
Accessible surface: 561.492	Positive charged surface: 309.732	Negative charged surface: 251.76	Volume: 299.375
Hydrophobic surface: 423.762	Hydrophilic surface: 137.73

Pharmacophoric Properties
Hydrogen bond donors: 1	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.