MMsINC Database Search


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MMsINC code: MMs00208396

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cccnc1)c1cc(ccc1C)C)c1ccc(cc1)C

InChI:

InChI=1/C22H23N3O3S/c1-16-7-10-20(11-8-16)29(27,28)25(21-13-17(2)6-9-18(21)3)15-22(26)24-19-5-4-12-23-14-19/h4-14H,15H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.546 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -4.9689	SlogP: 3.84086	Reactive groups: 0

Topological Properties
Globularity: 0.0918584	Sterimol/B1: 3.00359	Sterimol/B2: 3.91759	Sterimol/B3: 4.38854
Sterimol/B4: 8.71896	Sterimol/L: 18.0223

Surface and Volume Properties
Accessible surface: 661.4	Positive charged surface: 416.475	Negative charged surface: 244.925	Volume: 386
Hydrophobic surface: 567.502	Hydrophilic surface: 93.898

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.