MMsINC Database Search


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MMsINC code: MMs02770391

Type: Neutral
Formula: C₁₇H₁₄N₄S

SMILES:

S=C(Nc1ccc(cc1)C)C(C#N)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H14N4S/c1-11-6-8-12(9-7-11)19-17(22)13(10-18)16-20-14-4-2-3-5-15(14)21-16/h2-9,13H,1H3,(H,19,22)(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.994 kcal/mol

Physical Properties
Molecular Weight: 306.393 g/mol	logS: -5.62867	SlogP: 3.918	Reactive groups: 0

Topological Properties
Globularity: 0.0573673	Sterimol/B1: 2.48912	Sterimol/B2: 3.48163	Sterimol/B3: 4.17661
Sterimol/B4: 7.6894	Sterimol/L: 16.3203

Surface and Volume Properties
Accessible surface: 550.326	Positive charged surface: 289.16	Negative charged surface: 261.166	Volume: 290
Hydrophobic surface: 397.735	Hydrophilic surface: 152.591

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.