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MMsINC code: MMs00112233

Type: Neutral
Formula: C₁₄H₁₅N₃O₂S

SMILES:

S1C(C(=O)Nc2ccccc2C)C(C)=C(C(=O)N)C1=N

InChI:

InChI=1/C14H15N3O2S/c1-7-5-3-4-6-9(7)17-14(19)11-8(2)10(12(15)18)13(16)20-11/h3-6,11,16H,1-2H3,(H2,15,18)(H,17,19)/b16-13-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9745 kcal/mol

Physical Properties
Molecular Weight: 289.359 g/mol	logS: -4.28715	SlogP: 1.82799	Reactive groups: 0

Topological Properties
Globularity: 0.101011	Sterimol/B1: 2.25793	Sterimol/B2: 3.5735	Sterimol/B3: 4.43723
Sterimol/B4: 6.47368	Sterimol/L: 14.9258

Surface and Volume Properties
Accessible surface: 505.107	Positive charged surface: 290.517	Negative charged surface: 214.59	Volume: 262.875
Hydrophobic surface: 299.535	Hydrophilic surface: 205.572

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

MMs00112234
ASINEX-ZINC00296294