MMsINC Database Search


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MMsINC code: MMs00244120

Type: Neutral
Formula: C₂₂H₂₄N₄O₂S

SMILES:

S(CC(=O)Nc1cc(NC(=O)CC)c(cc1)C)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C22H24N4O2S/c1-4-20(27)25-18-12-17(11-10-15(18)2)24-21(28)14-29-22-23-13-19(26(22)3)16-8-6-5-7-9-16/h5-13H,4,14H2,1-3H3,(H,24,28)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.127 kcal/mol

Physical Properties
Molecular Weight: 408.526 g/mol	logS: -6.46955	SlogP: 4.83402	Reactive groups: 0

Topological Properties
Globularity: 0.0134566	Sterimol/B1: 2.10868	Sterimol/B2: 2.49909	Sterimol/B3: 3.77706
Sterimol/B4: 9.007	Sterimol/L: 22.24

Surface and Volume Properties
Accessible surface: 721.214	Positive charged surface: 473.879	Negative charged surface: 247.334	Volume: 396.75
Hydrophobic surface: 569.414	Hydrophilic surface: 151.8

Pharmacophoric Properties
Hydrogen bond donors: 2	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.