MMsINC Database Search


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MMsINC code: MMs00099484

Type: Neutral
Formula: C₁₉H₁₆N₄OS

SMILES:

S(Cc1[nH]c2c(n1)cccc2)C1=Nc2c(cccc2)C(=O)N1CC=C

InChI:

InChI=1/C19H16N4OS/c1-2-11-23-18(24)13-7-3-4-8-14(13)22-19(23)25-12-17-20-15-9-5-6-10-16(15)21-17/h2-10H,1,11-12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8705 kcal/mol

Physical Properties
Molecular Weight: 348.43 g/mol	logS: -5.64895	SlogP: 4.392	Reactive groups: 0

Topological Properties
Globularity: 0.0534979	Sterimol/B1: 2.097	Sterimol/B2: 3.09297	Sterimol/B3: 4.68927
Sterimol/B4: 9.5143	Sterimol/L: 17.6543

Surface and Volume Properties
Accessible surface: 604.72	Positive charged surface: 350.795	Negative charged surface: 253.925	Volume: 324.875
Hydrophobic surface: 447.663	Hydrophilic surface: 157.057

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.