MMsINC Database Search


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MMsINC code: MMs01015478

Type: Neutral
Formula: C₂₄H₂₄N₄OS

SMILES:

S(Cc1ccccc1C)c1nc2c(n1CC(=O)Nc1ccc(cc1C)C)cncc2

InChI:

InChI=1/C24H24N4OS/c1-16-8-9-20(18(3)12-16)26-23(29)14-28-22-13-25-11-10-21(22)27-24(28)30-15-19-7-5-4-6-17(19)2/h4-13H,14-15H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7161 kcal/mol

Physical Properties
Molecular Weight: 416.549 g/mol	logS: -6.93623	SlogP: 5.82036	Reactive groups: 0

Topological Properties
Globularity: 0.128813	Sterimol/B1: 2.17987	Sterimol/B2: 4.5278	Sterimol/B3: 6.37065
Sterimol/B4: 10.4804	Sterimol/L: 16.8713

Surface and Volume Properties
Accessible surface: 726.177	Positive charged surface: 460.019	Negative charged surface: 266.158	Volume: 409.875
Hydrophobic surface: 641.506	Hydrophilic surface: 84.671

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

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Ions/Tautomers related molecules: no related molecules available.