MMsINC Database Search


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MMsINC code: MMs02752386

Type: Neutral
Formula: C₂₂H₁₈N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc2c(nc1)cccc2)c1ccc(NC(=O)c2cc(ccc2)C)cc1

InChI:

InChI=1/C22H18N4O3S/c1-15-5-4-6-16(13-15)22(27)24-17-9-11-18(12-10-17)30(28,29)26-21-14-23-19-7-2-3-8-20(19)25-21/h2-14H,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.5 kcal/mol

Physical Properties
Molecular Weight: 418.477 g/mol	logS: -5.10109	SlogP: 3.99132	Reactive groups: 0

Topological Properties
Globularity: 0.0381426	Sterimol/B1: 3.48931	Sterimol/B2: 4.16565	Sterimol/B3: 5.86507
Sterimol/B4: 6.14238	Sterimol/L: 18.569

Surface and Volume Properties
Accessible surface: 665.622	Positive charged surface: 360.505	Negative charged surface: 305.117	Volume: 371.25
Hydrophobic surface: 509.584	Hydrophilic surface: 156.038

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.