MMsINC Database Search


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MMsINC code: MMs00791084

Type: Neutral
Formula: C₁₇H₁₄N₄S

SMILES:

S\1c2c(N(C)/C/1=N/N=C\c1c3c([nH]c1)cccc3)cccc2

InChI:

InChI=1/C17H14N4S/c1-21-15-8-4-5-9-16(15)22-17(21)20-19-11-12-10-18-14-7-3-2-6-13(12)14/h2-11,18H,1H3/b19-11-,20-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2237 kcal/mol

Physical Properties
Molecular Weight: 306.393 g/mol	logS: -4.50328	SlogP: 4.0999	Reactive groups: 0

Topological Properties
Globularity: 0.00255468	Sterimol/B1: 2.09568	Sterimol/B2: 2.2063	Sterimol/B3: 2.49062
Sterimol/B4: 6.06919	Sterimol/L: 18.0234

Surface and Volume Properties
Accessible surface: 540.631	Positive charged surface: 308.96	Negative charged surface: 225.889	Volume: 291.875
Hydrophobic surface: 407.452	Hydrophilic surface: 133.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.