MMsINC Database Search


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MMsINC code: MMs01763199

Type: Neutral
Formula: C₂₃H₂₁N₅OS

SMILES:

S(CC(=O)N\N=C\c1cccnc1)c1nc2c(n1Cc1ccc(cc1)C)cccc2

InChI:

InChI=1/C23H21N5OS/c1-17-8-10-18(11-9-17)15-28-21-7-3-2-6-20(21)26-23(28)30-16-22(29)27-25-14-19-5-4-12-24-13-19/h2-14H,15-16H2,1H3,(H,27,29)/b25-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.351 kcal/mol

Physical Properties
Molecular Weight: 415.521 g/mol	logS: -6.48512	SlogP: 4.29682	Reactive groups: 0

Topological Properties
Globularity: 0.036394	Sterimol/B1: 2.17447	Sterimol/B2: 2.2944	Sterimol/B3: 5.4657
Sterimol/B4: 11.1793	Sterimol/L: 19.9278

Surface and Volume Properties
Accessible surface: 731.636	Positive charged surface: 462.154	Negative charged surface: 269.482	Volume: 398.875
Hydrophobic surface: 578.707	Hydrophilic surface: 152.929

Pharmacophoric Properties
Hydrogen bond donors: 1	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.