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MMsINC code: MMs00682389

Type: Neutral
Formula: C₂₁H₁₆N₄O₂S

SMILES:

S=C(Nc1cc(ccc1)-c1oc2cccnc2n1)NC(=O)Cc1ccccc1

InChI:

InChI=1/C21H16N4O2S/c26-18(12-14-6-2-1-3-7-14)24-21(28)23-16-9-4-8-15(13-16)20-25-19-17(27-20)10-5-11-22-19/h1-11,13H,12H2,(H2,23,24,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.798 kcal/mol

Physical Properties
Molecular Weight: 388.451 g/mol	logS: -8.64698	SlogP: 3.94547	Reactive groups: 0

Topological Properties
Globularity: 0.0331695	Sterimol/B1: 3.10794	Sterimol/B2: 3.8763	Sterimol/B3: 4.17631
Sterimol/B4: 8.88324	Sterimol/L: 17.8293

Surface and Volume Properties
Accessible surface: 661.432	Positive charged surface: 391.99	Negative charged surface: 269.443	Volume: 354.25
Hydrophobic surface: 495.88	Hydrophilic surface: 165.552

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.