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MMsINC code: MMs00112235

Type: Tautomer
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)=64.8398 kcal/mol

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

Topological Properties
Globularity: 0.0898768	Sterimol/B1: 2.02981	Sterimol/B2: 3.96261	Sterimol/B3: 4.1617
Sterimol/B4: 6.64476	Sterimol/L: 14.5928

Surface and Volume Properties
Accessible surface: 512.59	Positive charged surface: 275.747	Negative charged surface: 236.844	Volume: 264.125
Hydrophobic surface: 296.02	Hydrophilic surface: 216.57

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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Parent related molecule:

MMs00112233
ASINEX-ZINC00296294