MMsINC Database Search


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MMsINC code: MMs02939072

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S

SMILES:

S(=O)(=O)(NC(C)(C)C)c1ccc(cc1)CCC(=O)NCc1ccccc1OC

InChI:

InChI=1/C21H28N2O4S/c1-21(2,3)23-28(25,26)18-12-9-16(10-13-18)11-14-20(24)22-15-17-7-5-6-8-19(17)27-4/h5-10,12-13,23H,11,14-15H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.991 kcal/mol

Physical Properties
Molecular Weight: 404.531 g/mol	logS: -4.11229	SlogP: 3.28737	Reactive groups: 0

Topological Properties
Globularity: 0.0434314	Sterimol/B1: 3.62981	Sterimol/B2: 4.16558	Sterimol/B3: 4.81517
Sterimol/B4: 5.85256	Sterimol/L: 20.8462

Surface and Volume Properties
Accessible surface: 700.149	Positive charged surface: 458.649	Negative charged surface: 241.499	Volume: 388.125
Hydrophobic surface: 529.477	Hydrophilic surface: 170.672

Pharmacophoric Properties
Hydrogen bond donors: 2	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.