MMsINC Database Search


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MMsINC code: MMs03007368

Type: Neutral
Formula: C₂₁H₂₃NO₄S

SMILES:

S(=O)(=O)(c1ccc(cc1)C)c1c2c(n(c1)COC)ccc(OC)c2CC=C

InChI:

InChI=1/C21H23NO4S/c1-5-6-17-19(26-4)12-11-18-21(17)20(13-22(18)14-25-3)27(23,24)16-9-7-15(2)8-10-16/h5,7-13H,1,6,14H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.635 kcal/mol

Physical Properties
Molecular Weight: 385.484 g/mol	logS: -5.06394	SlogP: 4.38989	Reactive groups: 0

Topological Properties
Globularity: 0.210035	Sterimol/B1: 2.43368	Sterimol/B2: 6.52782	Sterimol/B3: 6.68153
Sterimol/B4: 7.66541	Sterimol/L: 14.0867

Surface and Volume Properties
Accessible surface: 644.172	Positive charged surface: 423.586	Negative charged surface: 217.249	Volume: 364.5
Hydrophobic surface: 541.256	Hydrophilic surface: 102.916

Pharmacophoric Properties
Hydrogen bond donors: 0	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.