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MMsINC code: MMs00438044

Type: Neutral
Formula: C₁₈H₁₃N₃OS₂

SMILES:

S1\C(=C/c2[nH]c3c(n2)cccc3)\C(=O)N(c2ccc(cc2)C)C1=S

InChI:

InChI=1/C18H13N3OS2/c1-11-6-8-12(9-7-11)21-17(22)15(24-18(21)23)10-16-19-13-4-2-3-5-14(13)20-16/h2-10H,1H3,(H,19,20)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.184 kcal/mol

Physical Properties
Molecular Weight: 351.454 g/mol	logS: -6.78725	SlogP: 4.27712	Reactive groups: 0

Topological Properties
Globularity: 0.0471411	Sterimol/B1: 3.0872	Sterimol/B2: 3.53038	Sterimol/B3: 3.78443
Sterimol/B4: 8.54098	Sterimol/L: 15.9174

Surface and Volume Properties
Accessible surface: 583.055	Positive charged surface: 291.982	Negative charged surface: 291.073	Volume: 315.375
Hydrophobic surface: 423.413	Hydrophilic surface: 159.642

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.