MMsINC Database Search


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MMsINC code: MMs00382554

Type: Neutral
Formula: C₂₃H₂₀N₄O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)C)c1nc2cccnc2n1Cc1ccccc1

InChI:

InChI=1/C23H20N4O2S/c1-16(28)18-9-11-19(12-10-18)25-21(29)15-30-23-26-20-8-5-13-24-22(20)27(23)14-17-6-3-2-4-7-17/h2-13H,14-15H2,1H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.11 kcal/mol

Physical Properties
Molecular Weight: 416.505 g/mol	logS: -7.37725	SlogP: 4.6794	Reactive groups: 0

Topological Properties
Globularity: 0.0401794	Sterimol/B1: 3.03363	Sterimol/B2: 4.19012	Sterimol/B3: 5.69384
Sterimol/B4: 6.40165	Sterimol/L: 20.2826

Surface and Volume Properties
Accessible surface: 701.854	Positive charged surface: 424.722	Negative charged surface: 277.132	Volume: 391.75
Hydrophobic surface: 564.331	Hydrophilic surface: 137.523

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.