MMsINC Database Search


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MMsINC code: MMs00146175

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cccnc1)c1ccccc1CC)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.975 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -5.0102	SlogP: 3.78639	Reactive groups: 0

Topological Properties
Globularity: 0.161378	Sterimol/B1: 2.73881	Sterimol/B2: 5.21852	Sterimol/B3: 5.84321
Sterimol/B4: 7.92054	Sterimol/L: 13.7809

Surface and Volume Properties
Accessible surface: 646.872	Positive charged surface: 396.319	Negative charged surface: 250.554	Volume: 383.875
Hydrophobic surface: 539.607	Hydrophilic surface: 107.265

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.