MMsINC Database Search


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MMsINC code: MMs01599606

Type: Neutral
Formula: C₁₉H₁₆N₄O₂S

SMILES:

S(CC(=O)Nc1ccccc1C#N)C1=Nc2c(cccc2)C(=O)N1CC

InChI:

InChI=1/C19H16N4O2S/c1-2-23-18(25)14-8-4-6-10-16(14)22-19(23)26-12-17(24)21-15-9-5-3-7-13(15)11-20/h3-10H,2,12H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5153 kcal/mol

Physical Properties
Molecular Weight: 364.429 g/mol	logS: -5.80787	SlogP: 3.39338	Reactive groups: 0

Topological Properties
Globularity: 0.0257677	Sterimol/B1: 2.409	Sterimol/B2: 2.56544	Sterimol/B3: 4.08533
Sterimol/B4: 9.28846	Sterimol/L: 17.8233

Surface and Volume Properties
Accessible surface: 623.772	Positive charged surface: 355.725	Negative charged surface: 268.047	Volume: 332.75
Hydrophobic surface: 432.967	Hydrophilic surface: 190.805

Pharmacophoric Properties
Hydrogen bond donors: 1	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.