MMsINC Database Search


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MMsINC code: MMs01184921

Type: Neutral
Formula: C₂₃H₂₂N₄O₂S

SMILES:

s1cccc1C(=O)N(Cc1cccnc1)Cc1nccn1Cc1ccc(OC)cc1

InChI:

InChI=1/C23H22N4O2S/c1-29-20-8-6-18(7-9-20)15-26-12-11-25-22(26)17-27(16-19-4-2-10-24-14-19)23(28)21-5-3-13-30-21/h2-14H,15-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.631 kcal/mol

Physical Properties
Molecular Weight: 418.521 g/mol	logS: -3.65768	SlogP: 5.0383	Reactive groups: 0

Topological Properties
Globularity: 0.197386	Sterimol/B1: 3.07324	Sterimol/B2: 5.98838	Sterimol/B3: 6.51699
Sterimol/B4: 6.76769	Sterimol/L: 16.5372

Surface and Volume Properties
Accessible surface: 643.118	Positive charged surface: 434.192	Negative charged surface: 208.926	Volume: 394.75
Hydrophobic surface: 566.122	Hydrophilic surface: 76.996

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.