MMsINC Database Search


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MMsINC code: MMs00147293

Type: Neutral
Formula: C₂₁H₁₆N₄O₂S

SMILES:

S=C(Nc1ccc(cc1)-c1oc2cccnc2n1)NC(=O)c1ccccc1C

InChI:

InChI=1/C21H16N4O2S/c1-13-5-2-3-6-16(13)19(26)25-21(28)23-15-10-8-14(9-11-15)20-24-18-17(27-20)7-4-12-22-18/h2-12H,1H3,(H2,23,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.548 kcal/mol

Physical Properties
Molecular Weight: 388.451 g/mol	logS: -9.05943	SlogP: 4.32502	Reactive groups: 0

Topological Properties
Globularity: 0.00992428	Sterimol/B1: 2.18263	Sterimol/B2: 2.54141	Sterimol/B3: 3.49035
Sterimol/B4: 6.86519	Sterimol/L: 22.1541

Surface and Volume Properties
Accessible surface: 645.387	Positive charged surface: 371.095	Negative charged surface: 274.292	Volume: 353.75
Hydrophobic surface: 487.78	Hydrophilic surface: 157.607

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.