MMsINC Database Search


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MMsINC code: MMs02942141

Type: Neutral
Formula: C₂₁H₂₇N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NCCOC)c1ccc(cc1)CC)C

InChI:

InChI=1/C21H27N3O5S/c1-4-16-9-11-17(12-10-16)24(30(3,27)28)15-20(25)23-19-8-6-5-7-18(19)21(26)22-13-14-29-2/h5-12H,4,13-15H2,1-3H3,(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.012 kcal/mol

Physical Properties
Molecular Weight: 433.529 g/mol	logS: -4.57278	SlogP: 2.02987	Reactive groups: 0

Topological Properties
Globularity: 0.0464596	Sterimol/B1: 3.57515	Sterimol/B2: 4.51847	Sterimol/B3: 5.53841
Sterimol/B4: 6.78566	Sterimol/L: 21.5271

Surface and Volume Properties
Accessible surface: 741.014	Positive charged surface: 497.82	Negative charged surface: 243.194	Volume: 406.875
Hydrophobic surface: 601.662	Hydrophilic surface: 139.352

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.