MMsINC Database Search


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MMsINC code: MMs02960860

Type: Neutral
Formula: C₂₀H₁₈N₄O₂S

SMILES:

s1c2ncnc(N(C)c3ccccc3)c2c(C)c1C(=O)NCc1occc1

InChI:

InChI=1/C20H18N4O2S/c1-13-16-18(24(2)14-7-4-3-5-8-14)22-12-23-20(16)27-17(13)19(25)21-11-15-9-6-10-26-15/h3-10,12H,11H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1512 kcal/mol

Physical Properties
Molecular Weight: 378.456 g/mol	logS: -6.59419	SlogP: 4.55702	Reactive groups: 0

Topological Properties
Globularity: 0.0996053	Sterimol/B1: 3.02195	Sterimol/B2: 3.99882	Sterimol/B3: 5.76208
Sterimol/B4: 6.89485	Sterimol/L: 17.1398

Surface and Volume Properties
Accessible surface: 618.738	Positive charged surface: 349.239	Negative charged surface: 268.092	Volume: 351.375
Hydrophobic surface: 496.212	Hydrophilic surface: 122.526

Pharmacophoric Properties
Hydrogen bond donors: 1	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.