MMsINC Database Search


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MMsINC code: MMs00382635

Type: Neutral
Formula: C₂₃H₂₀N₄OS

SMILES:

S(CC(=O)N1c2c(CCc3c1cccc3)cccc2)c1nc2cccnc2n1C

InChI:

InChI=1/C23H20N4OS/c1-26-22-18(9-6-14-24-22)25-23(26)29-15-21(28)27-19-10-4-2-7-16(19)12-13-17-8-3-5-11-20(17)27/h2-11,14H,12-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.123 kcal/mol

Physical Properties
Molecular Weight: 400.506 g/mol	logS: -7.23385	SlogP: 4.88304	Reactive groups: 0

Topological Properties
Globularity: 0.0595285	Sterimol/B1: 2.00719	Sterimol/B2: 3.2479	Sterimol/B3: 4.55489
Sterimol/B4: 9.34148	Sterimol/L: 18.0639

Surface and Volume Properties
Accessible surface: 650.771	Positive charged surface: 416.514	Negative charged surface: 234.257	Volume: 377.125
Hydrophobic surface: 570.007	Hydrophilic surface: 80.764

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.