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MMsINC code: MMs03361874

Type: Neutral
Formula: C₁₅H₁₄N₄O₂S

SMILES:

S=C1NC(=O)C(\C=N\CCc2c3c([nH]c2)cccc3)=C(O)N1

InChI:

InChI=1/C15H14N4O2S/c20-13-11(14(21)19-15(22)18-13)8-16-6-5-9-7-17-12-4-2-1-3-10(9)12/h1-4,7-8,17H,5-6H2,(H3,18,19,20,21,22)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4088 kcal/mol

Physical Properties
Molecular Weight: 314.369 g/mol	logS: -3.86748	SlogP: 1.55507	Reactive groups: 0

Topological Properties
Globularity: 0.0198328	Sterimol/B1: 2.51247	Sterimol/B2: 2.52985	Sterimol/B3: 3.44073
Sterimol/B4: 6.98486	Sterimol/L: 18.2132

Surface and Volume Properties
Accessible surface: 554.461	Positive charged surface: 322.979	Negative charged surface: 226.763	Volume: 282.25
Hydrophobic surface: 279.879	Hydrophilic surface: 274.582

Pharmacophoric Properties
Hydrogen bond donors: 4	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.