MMsINC Database Search


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MMsINC code: MMs01342873

Type: Neutral
Formula: C₂₃H₂₅NO₂S

SMILES:

S(=O)(=O)(Nc1ccccc1Cc1ccccc1)c1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C23H25NO2S/c1-16-14-17(2)19(4)23(18(16)3)27(25,26)24-22-13-9-8-12-21(22)15-20-10-6-5-7-11-20/h5-14,24H,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.59 kcal/mol

Physical Properties
Molecular Weight: 379.524 g/mol	logS: -6.11843	SlogP: 5.31185	Reactive groups: 0

Topological Properties
Globularity: 0.18292	Sterimol/B1: 2.3695	Sterimol/B2: 3.61525	Sterimol/B3: 5.3822
Sterimol/B4: 7.31995	Sterimol/L: 15.526

Surface and Volume Properties
Accessible surface: 605.909	Positive charged surface: 332.815	Negative charged surface: 273.094	Volume: 372.625
Hydrophobic surface: 563.745	Hydrophilic surface: 42.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.