MMsINC Database Search


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MMsINC code: MMs00965513

Type: Neutral
Formula: C₂₀H₂₄N₄O₂S

SMILES:

S1CC(=O)N(c2cccnc12)CC(=O)Nc1ccc(N(CC)CC)cc1C

InChI:

InChI=1/C20H24N4O2S/c1-4-23(5-2)15-8-9-16(14(3)11-15)22-18(25)12-24-17-7-6-10-21-20(17)27-13-19(24)26/h6-11H,4-5,12-13H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.334 kcal/mol

Physical Properties
Molecular Weight: 384.504 g/mol	logS: -4.44307	SlogP: 3.31362	Reactive groups: 0

Topological Properties
Globularity: 0.121952	Sterimol/B1: 2.35043	Sterimol/B2: 4.39766	Sterimol/B3: 5.17717
Sterimol/B4: 7.19826	Sterimol/L: 16.887

Surface and Volume Properties
Accessible surface: 647.699	Positive charged surface: 424.886	Negative charged surface: 222.813	Volume: 364.625
Hydrophobic surface: 458.784	Hydrophilic surface: 188.915

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.