MMsINC Database Search


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MMsINC code: MMs00965679

Type: Neutral
Formula: C₂₄H₂₄N₄OS

SMILES:

S(Cc1ccc(cc1)C)c1nc2c(n1CC(=O)Nc1ccc(cc1)CC)cncc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0096 kcal/mol

Physical Properties
Molecular Weight: 416.549 g/mol	logS: -7.29098	SlogP: 5.76589	Reactive groups: 0

Topological Properties
Globularity: 0.0785685	Sterimol/B1: 2.90967	Sterimol/B2: 3.1116	Sterimol/B3: 4.43026
Sterimol/B4: 12.652	Sterimol/L: 17.509

Surface and Volume Properties
Accessible surface: 739.883	Positive charged surface: 478.888	Negative charged surface: 260.995	Volume: 409.875
Hydrophobic surface: 618.482	Hydrophilic surface: 121.401

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.