MMsINC Database Search


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MMsINC code: MMs00932197

Type: Neutral
Formula: C₂₂H₂₀N₄O₂S

SMILES:

s1c-2c(cc1C(=O)N1CCN(CC1)c1ncccc1)C(=O)Nc1c-2cc(cc1)C

InChI:

InChI=1/C22H20N4O2S/c1-14-5-6-17-15(12-14)20-16(21(27)24-17)13-18(29-20)22(28)26-10-8-25(9-11-26)19-4-2-3-7-23-19/h2-7,12-13H,8-11H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.632 kcal/mol

Physical Properties
Molecular Weight: 404.494 g/mol	logS: -5.34899	SlogP: 3.64662	Reactive groups: 0

Topological Properties
Globularity: 0.0572513	Sterimol/B1: 2.24456	Sterimol/B2: 3.19262	Sterimol/B3: 4.51096
Sterimol/B4: 8.70485	Sterimol/L: 18.1306

Surface and Volume Properties
Accessible surface: 648.399	Positive charged surface: 408.884	Negative charged surface: 239.516	Volume: 366.75
Hydrophobic surface: 522.792	Hydrophilic surface: 125.607

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.