MMsINC Database Search


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MMsINC code: MMs02609896

Type: Neutral
Formula: C₂₁H₁₆N₄O₂S

SMILES:

S(=O)(=O)(c1cnc(nc1-c1cccnc1)-c1ncccc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.961 kcal/mol

Physical Properties
Molecular Weight: 388.451 g/mol	logS: -5.25957	SlogP: 3.74182	Reactive groups: 0

Topological Properties
Globularity: 0.150547	Sterimol/B1: 2.21708	Sterimol/B2: 3.13606	Sterimol/B3: 6.99323
Sterimol/B4: 7.91536	Sterimol/L: 16.7168

Surface and Volume Properties
Accessible surface: 605.82	Positive charged surface: 375.502	Negative charged surface: 228.907	Volume: 351.75
Hydrophobic surface: 505.216	Hydrophilic surface: 100.604

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.