MMsINC Database Search


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MMsINC code: MMs01433606

Type: Neutral
Formula: C₂₀H₂₃N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(NC(=O)C)cc1)CC)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C20H23N3O5S/c1-4-23(29(27,28)19-7-5-6-16(12-19)14(2)24)13-20(26)22-18-10-8-17(9-11-18)21-15(3)25/h5-12H,4,13H2,1-3H3,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.449 kcal/mol

Physical Properties
Molecular Weight: 417.486 g/mol	logS: -4.1438	SlogP: 2.4969	Reactive groups: 0

Topological Properties
Globularity: 0.0403716	Sterimol/B1: 2.55475	Sterimol/B2: 2.83388	Sterimol/B3: 5.3068
Sterimol/B4: 7.0495	Sterimol/L: 22.4405

Surface and Volume Properties
Accessible surface: 687.125	Positive charged surface: 388.207	Negative charged surface: 298.919	Volume: 380.25
Hydrophobic surface: 486.401	Hydrophilic surface: 200.724

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.