MMsINC Database Search


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MMsINC code: MMs00594769

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S(CC(=O)N\N=C\c1cccc(CC=C)c1O)c1ncccc1

InChI:

InChI=1/C17H17N3O2S/c1-2-6-13-7-5-8-14(17(13)22)11-19-20-15(21)12-23-16-9-3-4-10-18-16/h2-5,7-11,22H,1,6,12H2,(H,20,21)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6186 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -4.43532	SlogP: 2.75807	Reactive groups: 0

Topological Properties
Globularity: 0.0136938	Sterimol/B1: 2.097	Sterimol/B2: 2.40809	Sterimol/B3: 3.77476
Sterimol/B4: 7.75656	Sterimol/L: 19.6512

Surface and Volume Properties
Accessible surface: 618.979	Positive charged surface: 391.439	Negative charged surface: 227.54	Volume: 314
Hydrophobic surface: 423.777	Hydrophilic surface: 195.202

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.