MMsINC Database Search


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MMsINC code: MMs02964932

Type: Neutral
Formula: C₁₉H₂₀N₄OS

SMILES:

S=C1N=C(NCc2ccc(cc2)C(=O)NC(C)C)c2c(N1)cccc2

InChI:

InChI=1/C19H20N4OS/c1-12(2)21-18(24)14-9-7-13(8-10-14)11-20-17-15-5-3-4-6-16(15)22-19(25)23-17/h3-10,12H,11H2,1-2H3,(H,21,24)(H2,20,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3588 kcal/mol

Physical Properties
Molecular Weight: 352.462 g/mol	logS: -5.83608	SlogP: 3.338	Reactive groups: 0

Topological Properties
Globularity: 0.043505	Sterimol/B1: 2.33249	Sterimol/B2: 5.33696	Sterimol/B3: 5.50916
Sterimol/B4: 5.91298	Sterimol/L: 18.835

Surface and Volume Properties
Accessible surface: 643.343	Positive charged surface: 364.262	Negative charged surface: 279.081	Volume: 341
Hydrophobic surface: 431.781	Hydrophilic surface: 211.562

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.