MMsINC Database Search


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MMsINC code: MMs01501779

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2c(cc(cc2C)C)C)c(cc1)C

InChI:

InChI=1/C21H26N2O4S/c1-14-11-16(3)20(17(4)12-14)22-21(24)19-13-18(6-5-15(19)2)28(25,26)23-7-9-27-10-8-23/h5-6,11-13H,7-10H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.114 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -4.82869	SlogP: 3.19348	Reactive groups: 0

Topological Properties
Globularity: 0.0966307	Sterimol/B1: 2.35317	Sterimol/B2: 4.43715	Sterimol/B3: 4.59815
Sterimol/B4: 9.19518	Sterimol/L: 17.8814

Surface and Volume Properties
Accessible surface: 651.918	Positive charged surface: 423.212	Negative charged surface: 228.706	Volume: 379.625
Hydrophobic surface: 568.704	Hydrophilic surface: 83.214

Pharmacophoric Properties
Hydrogen bond donors: 1	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.