MMsINC Database Search


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MMsINC code: MMs01582688

Type: Neutral
Formula: C₂₃H₂₅N₂O₂S+

SMILES:

S\C(=N\Cc1occc1)\C([n+]1ccccc1)C(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C23H24N2O2S/c1-23(2,3)18-11-9-17(10-12-18)21(26)20(25-13-5-4-6-14-25)22(28)24-16-19-8-7-15-27-19/h4-15,20H,16H2,1-3H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.373 kcal/mol

Physical Properties
Molecular Weight: 393.531 g/mol	logS: -7.1052	SlogP: 5.179	Reactive groups: 0

Topological Properties
Globularity: 0.0796521	Sterimol/B1: 3.33443	Sterimol/B2: 4.14773	Sterimol/B3: 4.38987
Sterimol/B4: 7.34397	Sterimol/L: 18.5174

Surface and Volume Properties
Accessible surface: 679.188	Positive charged surface: 376.762	Negative charged surface: 302.425	Volume: 391.875
Hydrophobic surface: 522.725	Hydrophilic surface: 156.463

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.