MMsINC Database Search


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MMsINC code: MMs00666451

Type: Neutral
Formula: C₂₁H₁₆N₄O₂S

SMILES:

S=C(Nc1ccc(cc1C)-c1oc2cccnc2n1)NC(=O)c1ccccc1

InChI:

InChI=1/C21H16N4O2S/c1-13-12-15(20-24-18-17(27-20)8-5-11-22-18)9-10-16(13)23-21(28)25-19(26)14-6-3-2-4-7-14/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)=146.337 kcal/mol

Physical Properties
Molecular Weight: 388.451 g/mol	logS: -8.74598	SlogP: 4.32502	Reactive groups: 0

Topological Properties
Globularity: 0.0118218	Sterimol/B1: 2.11828	Sterimol/B2: 2.79102	Sterimol/B3: 3.21272
Sterimol/B4: 7.33127	Sterimol/L: 22.1931

Surface and Volume Properties
Accessible surface: 647.89	Positive charged surface: 364.67	Negative charged surface: 283.22	Volume: 351.625
Hydrophobic surface: 488.872	Hydrophilic surface: 159.018

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.