MMsINC Database Search


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MMsINC code: MMs02524201

Type: Neutral
Formula: C₂₁H₂₃N₃O₄S

SMILES:

S(=O)(=O)(NC(CC)C)c1ccc(NC(=O)c2c(noc2C)-c2ccccc2)cc1

InChI:

InChI=1/C21H23N3O4S/c1-4-14(2)24-29(26,27)18-12-10-17(11-13-18)22-21(25)19-15(3)28-23-20(19)16-8-6-5-7-9-16/h5-14,24H,4H2,1-3H3,(H,22,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6974 kcal/mol

Physical Properties
Molecular Weight: 413.498 g/mol	logS: -5.40396	SlogP: 3.97912	Reactive groups: 0

Topological Properties
Globularity: 0.0595708	Sterimol/B1: 3.49927	Sterimol/B2: 5.08528	Sterimol/B3: 6.02382
Sterimol/B4: 6.32462	Sterimol/L: 17.7302

Surface and Volume Properties
Accessible surface: 671.701	Positive charged surface: 359.216	Negative charged surface: 312.485	Volume: 382.375
Hydrophobic surface: 501.165	Hydrophilic surface: 170.536

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.