MMsINC Database Search


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MMsINC code: MMs02983787

Type: Neutral
Formula: C₂₃H₂₄N₄OS

SMILES:

S=C(N(Cc1ccccc1)Cc1cccnc1)NCC(=O)NCc1ccccc1

InChI:

InChI=1/C23H24N4OS/c28-22(25-15-19-8-3-1-4-9-19)16-26-23(29)27(17-20-10-5-2-6-11-20)18-21-12-7-13-24-14-21/h1-14H,15-18H2,(H,25,28)(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3558 kcal/mol

Physical Properties
Molecular Weight: 404.538 g/mol	logS: -5.17005	SlogP: 4.0739	Reactive groups: 0

Topological Properties
Globularity: 0.0458549	Sterimol/B1: 3.89074	Sterimol/B2: 4.11885	Sterimol/B3: 5.87279
Sterimol/B4: 8.22492	Sterimol/L: 18.5629

Surface and Volume Properties
Accessible surface: 704.373	Positive charged surface: 424.629	Negative charged surface: 279.744	Volume: 401.375
Hydrophobic surface: 577.287	Hydrophilic surface: 127.086

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.