MMsINC Database Search


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MMsINC code: MMs02835252

Type: Neutral
Formula: C₂₂H₂₅NO₃S

SMILES:

S(=O)(=O)(\C(=C\c1ccc(OCCCCCC)cc1)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C22H25NO3S/c1-3-4-5-6-15-26-20-11-9-19(10-12-20)16-22(17-23)27(24,25)21-13-7-18(2)8-14-21/h7-14,16H,3-6,15H2,1-2H3/b22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5287 kcal/mol

Physical Properties
Molecular Weight: 383.512 g/mol	logS: -6.84115	SlogP: 5.2925	Reactive groups: 0

Topological Properties
Globularity: 0.0287673	Sterimol/B1: 3.76902	Sterimol/B2: 3.82103	Sterimol/B3: 4.75207
Sterimol/B4: 5.55979	Sterimol/L: 23.4642

Surface and Volume Properties
Accessible surface: 712.268	Positive charged surface: 423.337	Negative charged surface: 288.931	Volume: 379.875
Hydrophobic surface: 577.956	Hydrophilic surface: 134.312

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.