MMsINC Database Search


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MMsINC code: MMs02812246

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(NC(=O)C(C)(C)C)cc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H22N2O3S/c1-21(2,3)20(24)22-16-11-13-17(14-12-16)23-27(25,26)19-10-6-8-15-7-4-5-9-18(15)19/h4-14,23H,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.589 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.73936	SlogP: 4.6252	Reactive groups: 0

Topological Properties
Globularity: 0.144275	Sterimol/B1: 2.95536	Sterimol/B2: 4.08663	Sterimol/B3: 5.60691
Sterimol/B4: 7.23844	Sterimol/L: 15.3087

Surface and Volume Properties
Accessible surface: 629.964	Positive charged surface: 347.208	Negative charged surface: 275.958	Volume: 355.625
Hydrophobic surface: 478.689	Hydrophilic surface: 151.275

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.