MMsINC Database Search


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MMsINC code: MMs00561199

Type: Neutral
Formula: C₂₄H₂₄N₄OS

SMILES:

s1cc(nc1N1CCN(CC1)c1cc(nc2c1cccc2)C)-c1ccc(OC)cc1

InChI:

InChI=1/C24H24N4OS/c1-17-15-23(20-5-3-4-6-21(20)25-17)27-11-13-28(14-12-27)24-26-22(16-30-24)18-7-9-19(29-2)10-8-18/h3-10,15-16H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=209.112 kcal/mol

Physical Properties
Molecular Weight: 416.549 g/mol	logS: -6.00174	SlogP: 5.00192	Reactive groups: 0

Topological Properties
Globularity: 0.0653493	Sterimol/B1: 2.31048	Sterimol/B2: 2.90948	Sterimol/B3: 5.47018
Sterimol/B4: 7.99444	Sterimol/L: 20.7738

Surface and Volume Properties
Accessible surface: 706.206	Positive charged surface: 458.4	Negative charged surface: 243.912	Volume: 402.375
Hydrophobic surface: 645.792	Hydrophilic surface: 60.414

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.