MMsINC Database Search


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MMsINC code: MMs00206395

Type: Neutral
Formula: C₂₁H₁₆N₄O₂S

SMILES:

S=C(Nc1cc(ccc1)-c1oc2cccnc2n1)NC(=O)c1ccccc1C

InChI:

InChI=1/C21H16N4O2S/c1-13-6-2-3-9-16(13)19(26)25-21(28)23-15-8-4-7-14(12-15)20-24-18-17(27-20)10-5-11-22-18/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)=159.924 kcal/mol

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

Topological Properties
Globularity: 0.018212	Sterimol/B1: 2.55654	Sterimol/B2: 3.16549	Sterimol/B3: 3.91621
Sterimol/B4: 8.93694	Sterimol/L: 19.7144

Surface and Volume Properties
Accessible surface: 642.747	Positive charged surface: 372.684	Negative charged surface: 270.063	Volume: 353.125
Hydrophobic surface: 490.203	Hydrophilic surface: 152.544

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.